JP2001264309A - Catalyst searching method - Google Patents

Abstract

PROBLEM TO BE SOLVED: To provide a catalyst searching and designing method capable of simply estimating a catalyst suitable in a catalytic reaction difficult to estimate by a small number of experiments and capable of designing a suitable catalyst, and a method for determining optimum reaction conditions. SOLUTION: Objective catalytic reaction is performed using a preliminarily selected sample catalyst for searching experiment to obtain objective activity data, and to search the correlation of the objective activity data with the reference activity data in the following three libraries: (1) which comprises a plurality of characteristic values related to a statistically processable number of catalysts, (2) which comprises a plurality of the data related to catalytic activity obtained by actually subjecting the respective catalyst in the catalyst characteristic library to reference catalytic reaction and a characteristic (3) which comprises a table formed by investigating the correlations of the respective characteristic values in the catalyst characteristic library with the reference activity data. Then one or not less than two catalyst characteristics having a strong correlation with one or not less than two determined reference activities are searched from the characteristic-reference activity library (3) and the catalyst with high objective reaction activity are selected or designed from the catalyst characteristic library (1).

Description

DETAILED DESCRIPTION OF THE INVENTION

[0001]

The present invention relates to a method for searching or designing a catalyst suitable for various catalytic reactions, particularly a photocatalyst, and a method for determining catalytic reaction conditions.

[0002]

2. Description of the Related Art It is well known that the use of a catalyst in a certain reaction increases the reaction rate and yield, thereby contributing to alleviation of reaction conditions and improvement of production rate. However, if the reaction is slightly different, a suitable catalyst is different, which leads to a change in the optimum catalyst depending on the reaction conditions even in the same reaction.Therefore, it is easy to select a catalyst suitable for a target catalytic reaction under specific conditions. is not.

[0003] In particular, this tendency is remarkable in a photocatalytic reaction, and in practice, a suitable photocatalyst is selected from an extremely large number by repeating experiments based on an empirical method. The reason is that the reaction mechanism of the photocatalytic reaction is not based on the fixed active site as in the conventional catalyst, but has a special reaction mechanism in which the catalytic active site is generated only after light is absorbed. Because it is. Therefore, it is not possible to adopt a method of estimating the speed (catalytic activity) of the catalytic reaction by measuring the number of active points.

[0004] However, it has been reported that there is a correlation between the catalytic properties of a photocatalyst and the reaction activity in a specific photocatalytic reaction system (B. Ohtani, S. et al.
-I. Nishimoto, J .; Phys. Che
m. , 97 , 920 (1993); Ohtani,
Y. Ogawa, S .; -I. Nishimoto, J .;
Phys. Chem. B. , 101 , 3746 (199
7), B. Ohtani, H .; Kominami, R .;
M. Bowman, P .; Colombo, Jr. , H .;
Noguchi, K .; Uosaki, Chem. Let
t. 579 (1998)). In one particular photocatalytic reaction system, it is not impossible to predict the target reaction activity based on photocatalytic properties. Also, in general catalytic reactions, even when the type and structure of the active site are not clear, it has been reported that a certain catalytic property determines a certain reaction activity.

[0005] As described above, it is easy to find a suitable catalyst if the catalyst characteristics governing the target reaction activity in the target catalyst reaction are known.

However, the correlation between the photocatalytic properties and the reaction activity may be completely different depending on the type and conditions of the photocatalytic reaction even in a similar photocatalytic reaction system. There is no way of knowing what to do, so we have to repeat experiments using many photocatalysts for each target photocatalytic reaction system, find out the photocatalytic properties that govern the target reaction activity (activity dominant properties), and determine the catalyst to be used empirically. It is not at present.

[0007]

SUMMARY OF THE INVENTION It is an object of the present invention to determine, with a minimum number of experiments, the properties governing the activity of the desired catalytic reaction and to easily select or design the optimum catalyst based on the results. It is to provide a method that can be used.

[0008]

That is, the present invention provides (I)
A target catalytic reaction is performed using one or more sample catalysts for search experiments selected in advance to obtain target activity data, and (II) the target activity data and the following three libraries: (1) a plurality of libraries; (2) one or two or more catalysts obtained by actually subjecting one or more catalysts stored in the catalyst property library to a reference catalytic reaction; A reference activity library consisting of the above data on the catalytic activity, and (3) a correlation between each characteristic value in the catalyst characteristic library and each reference activity data in the reference activity library is examined, and the correlation is symbolized or numerically represented. Characteristics consisting of a structured table-the purpose of examining the correlation between the reference activity data in the reference activity library (2) of the catalyst library including the reference activity library Determining one or more reference activity is correlated with the 応活 property, 1 or 2, which is determined (III) wherein
Searching the property-reference activity library (3) for one or more catalyst properties having a strong correlation with the above reference activity,
(IV) one having a characteristic value expected to give a high target reaction activity with respect to the one or more catalyst characteristics searched for;
Alternatively, two or more target catalysts are selected from the catalyst property library (1), or (V) a catalyst property having a strong correlation with one or more reference activities determined in (II) above.
The present invention relates to a catalyst search method for selecting a target catalyst having high catalytic activity in a reference activity library (2) when a search cannot be performed from the reference activity library (3).

In the case where a suitable target catalyst is not found in the catalyst characteristic library (1) in the final selection step, (VI)
The present invention also relates to a catalyst designing method for designing a target catalyst having a characteristic value estimated to give a high target reaction activity with respect to one or more searched catalyst characteristics.

Further, (VII) a reference activity based on a similar catalytic reaction employing reaction conditions partially different from the reaction conditions in the catalytic reaction of one or more reference activities determined in (II) above. (VIII) Reaction conditions and reference activities in the similar catalytic reaction selected in (VII) and (II)
Based on the reaction conditions and the reference activity in the catalytic reaction of one or more reference activities determined in the above (I)
The present invention also relates to a method for determining an optimal catalyst and an optimal catalytic reaction condition in a catalytic reaction for determining an optimal reaction condition of one or more target catalysts selected in V) or (V).

The method of the present invention can be suitably applied to search, design, or determination of reaction conditions of a photocatalyst.

Further, as a sample catalyst for a search experiment,
It is preferable to use a catalyst selected on the condition that data has been obtained for many reference activities and the distribution among the reference activities is wide.

In addition, the target reaction activity data of these sample catalysts for search experiments are registered in the reference activity library, the catalyst characteristic values of the newly designed target catalyst are registered in the catalyst characteristic library, and the search and selection are further performed. It is preferable to update the library by registering target reaction activity data on the target catalyst thus designed and the designed target catalyst in the reference activity library.

The present invention further relates to a method for preparing a catalyst library including the three libraries used in the search method, the design method or the reaction condition design method, and a recording medium in which the library is stored.

[0015]

BEST MODE FOR CARRYING OUT THE INVENTION Hereinafter, the present invention will be described with reference to a photocatalyst in a photocatalytic reaction as a specific example. However, the present invention is not limited to a photocatalyst and a general description will be given as appropriate.

First, the present invention starts with the creation of a catalyst library. The catalyst library is a catalyst property library (1)
And a reference activity library (2) and a property-reference activity library (3). The procedure for creating these libraries will be explained with reference to the table. Analysis of types and numbers of catalysts, types and combinations of catalyst characteristics, types and numbers of reference reactions, types and numbers of reference activities, and correlations between data The method is not limited to the following. The data described in the table as a library is a virtual numerical value described only for explanation.

(Creation of Catalyst Characteristics Library (1)) For 100 photocatalysts (titanium oxide), characteristic values are tabulated for the following catalyst characteristics, and a catalyst characteristics library is prepared (see Tables 1 and 2). In Tables 1 and 2, the respective catalyst characteristics are shown below. However, since the catalyst characteristics 5 to 13 are obtained by classifying the catalyst characteristics 1 to 3 by the catalyst characteristics 4, they are not particularly classified and described in the table.

Catalyst characteristic 1: Specific surface area Catalyst characteristic 2: Electron-hole pair lifetime (reciprocal of recombination rate constant) Catalyst characteristic 3: Characteristic value of characteristic 1 × characteristic value of characteristic 2 Catalyst characteristic 4: Crystal system (0 : Amorphous, 1: anatase type,
(2: rutile type) Catalyst property 5: Catalyst property 1 (specific surface area) when catalyst property 4 is 0 (amorphous) Catalyst property 6: Catalyst property 1 when catalyst property 4 is 1 (anatase type) Catalyst property 7 : Catalytic property 1 when catalytic property 4 is 2 (rutile type) Catalytic property 8: Catalytic property 2 when catalytic property 4 is 0 (electron-hole pair lifetime) Catalytic property 9: Catalytic property 1 Catalyst characteristic 10: Catalyst characteristic 2 when catalyst characteristic 4 is 2 Catalyst characteristic 11: Catalyst characteristic 3 when catalyst characteristic 4 is 0 (characteristic 1 × characteristic 2) Catalyst characteristic 12: Catalyst characteristic 4 is 1 Catalyst characteristic 3 in the case of Catalyst characteristic 13: Catalyst characteristic 3 when the catalyst characteristic 4 is 2.

[0019]

[Table 1]

[0020]

[Table 2]

The characteristics listed in the catalyst characteristics library may be any characteristics as long as the characteristics can be measured (or estimated or calculated) and are specific to the catalyst. Further, it may be a quantitative characteristic or a qualitative characteristic. The characteristic value of the quantitative characteristic may be an absolute value or a relative value.

Regarding the above characteristics, the characteristic 1 is a quantitative characteristic and the characteristic value is an absolute value, and the characteristic value of the characteristic 2 which is also a quantitative characteristic is a relative value. Property 4 is a qualitative property, and a number or a symbol may be attached to each property. Like characteristic 3, a plurality of characteristics may be combined under specific conditions (addition, subtraction, multiplication, division, logarithm, exponent, exponent, etc.) (characteristic 3 is the product of characteristic 1 and characteristic 2). Therefore, the number of catalyst characteristics becomes infinite when combinations are included, but from the viewpoint of processing by a computer, 2 to 30, preferably about 4 to 20 is appropriate.

The properties that can be listed as properties in the property library include, for example, the following properties and combinations thereof, but are not limited thereto. The characteristic value may be actually measured or may be quoted or calculated from a document.

(1) Quantitative characteristics (i) Absolute value Specific surface area, particle size, pyrolysis temperature, particle size distribution, purity, specific gravity,
(Ii) Relative values Electron-hole pair lifetime, emission intensity, emission lifetime, light absorption, reflectance, conductivity, photoconductivity, etc.

(2) Qualitative properties Characteristic values of these properties for all catalysts such as chemical composition, color, crystal system, solubility (water solubility), acid resistance, solvent resistance, raw material, place of origin, manufacturer, etc. Is preferable, but catalysts whose characteristic values have not been determined can also be listed in the characteristic library (for example, catalyst Nos. In Tables 1 and 2).
18, 22, 39, 51, 67, 72, 84, 95).

From the viewpoint of enriching the library, it is preferable to appropriately add characteristic values for a new catalyst.

(Preparation of Reference Activity Library) Photocatalysis (reference catalyst reaction) was actually carried out using the photocatalysts (100 catalysts) listed in the catalyst property library, and their reaction activities (reference activities) were examined to obtain data. To create a reference activity library (see Tables 3 and 4). In Tables 3 and 4, each reference activity is shown below. In creating this reference activity library, labor saving such as using a combinatorial method or an automatic analyzer is possible.

Reference activity 1: Hydrogen generation rate of compound A under reaction conditions (25 ° C., irradiation of ultraviolet rays (300 to 400 nm), in an inert atmosphere, using a powdery photocatalyst) Reference activity 2: Reaction conditions (45 ° C., UV rays (300-4
00 nm) Irradiation, in an inert atmosphere, under the use of powdered photocatalyst) Hydrogen generation rate of compound A Reference activity 3: Under reaction conditions (0 ° C., irradiation of ultraviolet light (254 nm), in organic solvent, under use of thin-film photocatalyst) Reduction rate of absorbance in photodecomposition reaction of compound B of Reference activity 4: Reaction conditions (room temperature, visible light (550 nm)
Reduction rate of absorbance in photodecomposition reaction of compound C under irradiation, in water, using powdered photocatalyst) Reference activity 5: Under reaction conditions (ambient temperature (25 ° C), sunlight irradiation, outdoor, using thin film photocatalyst) Of Photodecomposition of Compound D

[0029]

[Table 3]

[0030]

[Table 4]

The reference activity to be examined may be quantitative or qualitative. Examples of the quantitative activity include an initial reaction rate, a steady-state reaction rate, and a conversion rate of a raw material when the reaction is stopped. These may be relative values, but in consideration of optimizing reaction conditions, absolute values are more preferable. Further, for the same reaction, for example, the rate of reduction of the raw material and the rate of production of the product may be registered as separate reference activities.

The qualitative activity includes, for example, the presence or absence of the progress of the reaction (0: no, 1: yes), the reaction is fast-slow, the catalyst is deactivated, and the catalyst is not deactivated.

The purpose of the reference catalyst reaction performed here is to collect the reaction activity of the catalyst in a certain reaction system as data, and the scale of the experiment may be small. In addition, the reaction system to be tested is not only the difference between the large reaction system such as the gas phase reaction system and the liquid phase reaction system, but also the reaction system where only the reaction scale is changed, the reaction system where only the reaction temperature is changed, and the reactants. A reaction system in which the reaction conditions are relatively small, such as a reaction system in which is changed to a similar one, a reaction system in which the solvent is changed, a reaction system in which a co-catalyst is supported, or the like may be used.

It is of course preferable to perform these reference catalytic reactions on all the catalysts to obtain reference activity data. However, there may be a catalyst without reference activity data (for example, reference activity 1 in Tables 3 to 4). Catalyst No.1
4, 41, 60, 62, 78; catalyst in reference activity 2
No. 11, 26, 31, 47, 52, 77; Reference activity 3
Nos. 23, 54, 73, 74 and 95 in Reference Activity No. 18, Catalysts 37, 64, 65 and 9 in Reference Activity 4
5; Catalyst No. 20, 34 to 36, 8 in reference activity 5
3).

From the viewpoint of enriching the library, it is preferable to appropriately add reference activity data for a new catalyst, data left blank, and reference activity data for a new reference catalyst reaction.

(Properties—Creation of Reference Activity Library) The correlation between each reference activity (data) of the reference activity library and the catalyst characteristics (characteristic value) of the catalyst property library is examined. For example, reference activities 1 to 5 and catalyst characteristics 1 to 3 and 5 to 13
(In this description, Pearson's correlation), the correlation coefficients are tabulated, and a property-reference activity library is created (see Table 5).

[0037]

[Table 5]

Various correlations can be used. For example, in addition to Pearson's correlation coefficient, Spearman's correlation coefficient, and the like, qualitative relations that can be intuitively read from a scatter diagram (a larger characteristic value of the catalyst characteristic 1 leads to a larger reference activity 1). Good. However, it is desirable that the correlation can be quantified from the viewpoint of data processing. However, in the case of creating a characteristic-reference activity classification to be described later, a qualitative evaluation such as a correlation—no, strong—weak may be used.

The catalyst characteristic library (Tables 1 and 2) and the reference activity library (Tables 3 and 4) and the characteristic so that the additional correction of the catalyst characteristic value and the reference activity data are automatically reflected in the characteristic-reference activity library. It is preferable to associate (link) with the reference activity library (Table 5).

By creating this property-reference activity library, it is possible to determine which reference activity strongly correlates with which catalyst property. In the following, those having a strong correlation between each property-reference activity (Pearson's correlation coefficient is close to 1 or -1) are referred to as dominance relationships of the reference activity (in Table 5, reference activity 1 is referred to as reference activity 1). Relationship of catalytic properties 1, 5, 6 or 7).

As a simpler method, attention is paid to the dominant relation of the reference activity, and the catalytic properties are classified based on the dominant relation (characteristic-
Reference activity classification), and may be tabulated.

For example, it is convenient to classify reference activities (for example, reference activities 2, 5,...) Having substantially equal dominant relationships into one group (for example, A). That is, the reference active groups (A,
B), a representative reference activity (reference activity 2 for group A, reference activity for group B ...) is selected, and this representative reference activity 2 is compared with the reaction results using the sample catalyst described below. In particular, another reference activity (such as reference activity 5) in the group (A) of the representative reference activity (eg, reference activity 2) having a correlation is further examined to determine the reference activity having the highest correlation. It may be.

The catalyst property library, reference activity library and property-reference activity library thus prepared constitute a catalyst library, and a sample catalyst for a search experiment described below and a search for a catalyst suitable for a target reaction described below. It is used as basic data for selection work.

(Selection of Sample Catalyst for Search Experiment) The sample catalyst for search experiment is a catalyst used for the target catalyst reaction and for obtaining the reference activity in the reference activity library and the target reaction activity data for comparison. Therefore, it is desirable that (a) activity data exist for as many reference activities as possible in the reference activity library. (B) The reliability of the “result obtained from the search” increases as the number of sample catalysts for the search experiment increases. However, statistically, there is little change in 50 or more. Also, the smaller the number, the less the number of experiments and processes to be performed, which is simple. Furthermore, (c) it is preferable to select each reference activity library so that it is widely distributed in those with high activity and those with low activity. For example, for each reference activity library, the ratio of the standard deviation of all data to the standard deviation of the sample catalyst candidate is determined (the latter is always smaller), and the standard deviation of the ratio (the number of which is equal to the number of reference activity libraries) is reduced. When a combination of sample catalysts is obtained, the condition is close to the condition that the catalyst is widely distributed. Furthermore, (d) those that are easily available and easy to store are desirable.

From the above viewpoints, a number of catalysts that can be statistically processed, for example, 5 or more, preferably about 10 to 20 catalysts are selected and used as standard sample catalysts for search experiments.
This standard sample catalyst may be appropriately changed.

In the present specification, catalysts 1 to 10 in the catalyst characteristic library are selected as standard sample catalysts for explanation,
Used as a sample catalyst for search experiments.

(Search for Catalyst Suitable for Target Catalytic Reaction) The search for a catalyst suitable for the target catalytic reaction is basically performed by conducting a search experiment using a sample catalyst for the search experiment and the objective obtained by the search experiment. The work of examining the correlation between the activity data and the reference activity data in the reference activity library, the work of determining the dominance relationship by referring to the property-reference activity library based on the obtained target activity-reference activity relationship, and The task consists of selecting a catalyst suitable for the target catalytic reaction from the characteristic values of the catalyst characteristics based on the dominant relationship, or designing an appropriate catalyst for the target catalytic reaction.

(Operation of Performing a Search Experiment Using a Sample Catalyst for Search Experiment) When a sample catalyst for search experiment is selected, a reference experiment of a target catalyst reaction is performed using the selected sample catalyst. It is preferable to carry out the experiment according to the conditions and scale to be actually used as much as possible from the viewpoint of reducing the number of experiments.

Data is obtained for one or more desired activities required in this reference experiment. The target activity does not necessarily have to be similar to the reference activity.

The target activity may be a quantitative activity or a qualitative activity, like the reference activity. In the present specification, description will be made assuming the following three target catalytic reactions 1 to 3 and target activities 1 to 3 (Tables 6 to 8).

Note that it is not necessary to use all the selected sample catalysts in the experiment, but the greater the number, the better the search accuracy.

Target catalytic reaction 1: For target catalytic reaction 1, which is a decomposition reaction of a compound (for example, acetaldehyde) in the gas phase, the initial rate of decomposition of acetaldehyde is defined as target activity 1.

Objective catalytic reaction 2: Compound (for example, acetic acid)
The target activity 2 is the yield of carbon dioxide, which is a decomposition product, for the target catalytic reaction 2 of decomposition reaction in water.

Target Catalyst Reaction 3: With respect to the target catalyst reaction 3 of recovering silver ions in alcohol, the deposition rate of silver is defined as target activity 3.

[0055]

[Table 6]

[0056]

[Table 7]

[0057]

[Table 8]

(Work for investigating the correlation between the target activity data obtained in the search experiment and the reference activity data in the reference activity library) The target activity data obtained in the search experiment is directly converted into the catalyst properties in the catalyst property library. Although it is possible to examine the correlation with the value, the catalyst characteristic value and the activity data are not always in a good correlation, but also through the correlation between the activity data, which is the data obtained as a result of the catalytic reaction. Determining the catalyst characteristics is necessary from the viewpoint of selecting a more appropriate catalyst.

Therefore, in the present invention, the correlation between the target activity data and the activity data of each reference activity is examined. The correlation used may be the correlation adopted by the property-reference activity library (Pearson's correlation coefficient) or a new correlation.

The data of target activities 1 to 3 and each of reference activities 1 to
The Pearson's correlation coefficient with 5 is shown in Tables 6 to 8 above.

(Work of Determining Dominance Relationship with Reference to Property-Reference Activity Library Based on Obtained Target Activity-Reference Activity Relationship) When Correlation Between Target Activity Data and Activity Data of Each Reference Activity is Revealed , Characteristic—Reference activity library, and determine the dominant relationship between the activity in the target catalytic reaction and the catalytic characteristics.

Specifically, the operation is performed as follows. Target catalytic reaction 1: From Table 6, target activity 1 has a strong correlation with reference activity 4 and reference activity 1. Therefore, referring to the property-reference activity library (Table 5) based on this result, both reference activity 1 and reference activity 4 show the catalyst property 1
It is understood that there is a dominant relationship with. Therefore, it is presumed that a catalyst having a large catalytic property 1 (specific surface area) is suitable for the target catalytic reaction 1. In addition, since there is no large difference between the catalyst characteristics 5 to 6 (catalyst characteristics 1 in which the crystal system (characteristic 4) is different) in the characteristics-reference activity library, it is presumed that the crystal system has little effect.

Target catalytic reaction 2: From Table 7, target activity 2 has a strong correlation with reference activity 5 and reference activity 2. Based on this result, referring to the property-reference activity library (Table 5), reference activity 5 and reference activity 2 both show catalyst property 1
0 and the catalyst characteristic 2 have a dominant relationship. In addition, since there is a large difference between the catalyst characteristics 8 to 10 of the characteristic-reference activity library (the crystal system (characteristic 4) is different in the catalyst characteristic 2), the target catalyst reaction 2 has the catalyst characteristic 1
It is presumed that a catalyst in which 0 is large, that is, a rutile type catalyst (catalyst characteristic 4 is 2) and electron-hole pair lifetime (catalytic characteristic 2) is large is suitable.

Target catalytic reaction 3: From Table 8, target activity 3 has a strong correlation with reference activity 3, and reference activity 4 has a slight correlation. Referring to the property-reference activity library (Table 5) based on this result, reference activity 3 has a dominant relationship with catalyst property 11 and catalyst properties 3, 8, 9, 1
It can be seen that both 2 and 13 have a dominant relationship. Therefore, in the target catalytic reaction 3, first, the catalytic property 3 (the product of the specific surface area and the electron-hole pair lifetime) is large, and further, the crystal system is amorphous (0) in the catalytic property 4 of the characteristic-reference active library.
It is presumed that a catalyst having a large catalytic property 2 (electron-hole pair lifetime) is preferable among them.

(Operation of Selecting a Catalyst Suitable for Target Catalytic Reaction Based on Characteristic Values of Catalyst Characteristics Based on Determined Dominant Relationship) Based on the above information, reference is made to the catalyst characteristics library (Tables 1 and 2). From the characteristic values of the determined catalyst characteristics,
A catalyst which is presumed to be suitably used for the target catalytic reaction is selected. Specifically, the following is performed.

Catalyst for target catalytic reaction 1: Since it was presumed in the above operation that a catalyst having a large catalytic characteristic 1 (specific surface area) was suitable for target catalytic reaction 1, a catalytic characteristic library (Tables 1-2) was used. )), Select a catalyst having a large numerical value from the column of catalyst characteristics 1. At this time, the characteristic value of the catalyst used as the sample catalyst for the search experiment (specific surface area of catalyst No. 1 268 cm ²⁾
/ G is the largest) (catalyst No. 43, 37, 90, 12, 42,
32, 82, 79, 62, etc.). For further narrowing down, activity data of reference activity 1 having a strong correlation with target activity 1 may be referred to. As a result, for example, catalyst Nos. 12, 37, 43 and 82 are selected as suitable catalysts for the target catalytic reaction.

Catalyst for target catalytic reaction 2: In the above operation, the target catalytic reaction 2 is preferably a rutile type catalyst (catalytic property 4 is 2) and has a large electron-hole pair lifetime (catalytic property 2). It is estimated that there is a catalyst property library (Table 1)
Rutile type (2) is selected from the column of catalyst characteristics 4 of
Next, a catalyst having a large characteristic value of the catalyst characteristic 2 (electron-hole pair lifetime) is selected. At this time, the catalyst having a larger value than the characteristic value of the catalyst used as the sample catalyst for the search experiment (1.42 of catalyst No. 3 is the largest) (catalyst No. 35 in the descending order)
It is desirable to select 67).

Catalyst for target catalytic reaction 3: In the above operation, target catalytic reaction 3 has a large catalytic characteristic 3 (product of specific surface area and electron-hole vs. lifetime), and further characteristic-catalytic characteristic of reference activity library 4, it is presumed that a crystal system having an amorphous (0) crystal structure is preferable, and among them, a catalyst having a large catalyst characteristic 2 (electron-hole pair lifetime) is presumed to be suitable. A catalyst having a large value of the catalyst characteristic 3 of (2) is selected. At this time, the characteristic value of the catalyst used as the sample catalyst for the search experiment (catalyst No. 10-1)
The catalysts having characteristic values larger than 5.8 (maximum) (catalyst Nos. 33, 35, 40, 91, 57, 74, 94,
It is desirable to select 80). In order to further reduce the diameter, a catalyst having a catalyst characteristic 4 of 0 (amorphous) (catalyst No. 33,
40, 57) or those having large catalytic characteristics 2 (catalyst No. 3)
5) Alternatively, reference is made to the activity data of reference activity 3 having a strong correlation with target activity 3 (catalyst No. 91). As a result, for example, catalyst Nos. 33, 35, 40, 5
7, 91 are selected as suitable catalysts for the target catalytic reaction.

As described above, according to the present invention, it is possible to select a catalyst which is presumed to be suitably used for a target catalytic reaction.

Further, by registering the activity data obtained in the search experiment and the activity data of the selected catalyst in the target catalytic reaction in the reference activity library, it becomes possible to search for a more complete catalyst.

The present invention also relates to a method for designing a catalyst.
That is, when the catalyst searched and selected by the above method does not necessarily show sufficient catalytic activity in the target catalytic reaction, or when a catalyst having a higher catalytic activity is required, the reference activity obtained in the search for the above catalyst is compared with the reference activity obtained in the search for the catalyst. A new catalyst having catalytic properties based on the relationship of the catalytic properties can be designed.

For example, an amorphous catalyst (catalytic property 4 is 0), a large electron-hole pair lifetime (catalytic property 2), and a large product of the specific surface area and the electron-hole pair lifetime (catalytic property 3) are as follows: Since the target catalyst reaction 3 is expected to show excellent catalytic activity, it is only necessary to prepare the catalyst so as to have the above three catalytic properties or to screen using the three catalytic properties when producing the catalyst.

Further, for the suitable catalyst searched or designed in this manner, a reference activity library and / or
Alternatively, the optimum reaction conditions in the target catalytic reaction can be determined with reference to a property-reference activity library or the like.

That is, in a plurality of catalyst reactions registered in the reference activity library (2), reference activity data between catalyst reactions having partially different reaction conditions is compared, and a reaction condition giving higher activity is obtained. These reaction conditions are applied to the target reaction.

For example, the reference activity 1 and the reference activity 2 have different reaction temperatures as reaction conditions (for reference activity 1, 25 ° C.
(Reference activity 2 is only 45 ° C.), but for most catalysts, reference activity 1 having a lower reaction temperature has higher activity (hydrogen generation rate). Therefore, when the target activity has a strong correlation with the reference activity 2, the activity can be expected to be improved by performing the target reaction at a lower reaction temperature.

Although the above description has been focused on photocatalysts, the method of the present invention searches for, designs, and optimizes all catalysts, including other catalysts, in which the correlation between the specific properties of the catalyst and the reaction activity is difficult to predict. It can be applied to determination of reaction conditions and the like.

Further, the present invention creates a catalyst library,
If about 10 to 20 standard sample catalysts are kept on hand, a small number of experimental results can be processed and processed using a personal computer to easily search and select catalysts.
Furthermore, it is possible to determine the catalyst design and the optimum reaction conditions.

Therefore, the present invention also relates to a recording medium storing the above-mentioned catalyst library.

[0079]

According to the present invention, a catalyst which can be suitably used for a catalytic reaction which is difficult to predict from characteristics inherent to the catalyst can be estimated with a simple and few experiments, and a suitable catalyst is designed. be able to.

──────────────────────────────────────────────────の Continued on the front page (51) Int.Cl. ⁷ Identification symbol FI Theme coat ゛ (Reference) C07B 61/00 300 C07B 61/00 300 G01N 31/10 G01N 31/10 F-term (Reference) 2G042 AA04 FA07 4G069 AA20 BA04A BA04B BA48A CA10 CA17 CC33 4H006 AA05 AC26 BA10 BA30 BA95 BB31 4H039 CE90 CG40

Claims (8)

[Claims] 1. An objective catalytic reaction is performed by using (I) one or more preselected sample catalysts for a search experiment to obtain objective activity data, and (II) the objective activity data:
The following three libraries: (1) a catalyst property library comprising one or more property values of a plurality of catalysts; and (2) one or more catalysts stored in the catalyst property library for reference. A reference activity library comprising one or more catalytic activity data obtained by subjecting to a catalytic reaction; and (3) a correlation between each characteristic value in the catalytic property library and each reference activity data in the reference activity library. Investigating and correlating the correlations with reference activity data in the reference activity library (2) of the catalyst library including the reference activity library—characteristics consisting of a table in which the correlation is symbolized or digitized, and examining the correlation with the target reaction activity Determining one or more reference activities in (III), the determined one or two
Searching the property-reference activity library (3) for one or more catalyst properties having a strong correlation with the above reference activity,
(IV) one having a characteristic value expected to give a high target reaction activity with respect to the one or more catalyst characteristics searched for;
Alternatively, two or more target catalysts are selected from the catalyst property library (1), or (V) a catalyst property having a strong correlation with one or more reference activities determined in (II) above.
A method for searching for a catalyst which selects a target catalyst having high catalytic activity in the reference activity library (2) when the search cannot be performed from the reference activity library (3). 2. (I) A target catalytic reaction is carried out using one or more sample catalysts for search experiments selected in advance to obtain target activity data. (II)
The following three libraries: (1) a catalyst property library consisting of one or more property values for a plurality of catalysts;
(2) One or two or more catalysts stored in the catalyst characteristic library are actually obtained by subjecting them to a reference catalytic reaction.
Alternatively, a reference activity library comprising data on two or more catalytic activities, and (3) a correlation between each characteristic value in the catalyst property library and each reference activity data in the reference activity library is examined, and the correlation is symbolized. Alternatively, the correlation between reference characteristics data in the reference activity library (2) of the catalyst library including the characteristic-reference activity library consisting of a digitized table is examined, and one or more reference activities correlated with the target reaction activity are examined. (III) searching the property-reference activity library (3) for one or more catalyst properties having a strong correlation with the determined one or more reference activities, and (VI) A catalyst designing method for designing a target catalyst having a characteristic value estimated to give high target reaction activity for one or more catalyst characteristics. (I) obtaining desired activity data by performing a desired catalytic reaction using one or more sample catalysts for search experiments selected in advance, and (II) obtaining the desired activity data;
The following three libraries: (1) a catalyst property library comprising one or more property values of a plurality of catalysts; and (2) one or more catalysts stored in the catalyst property library for reference. A reference activity library comprising one or more catalytic activity data obtained by subjecting to a catalytic reaction; and (3) a correlation between each characteristic value in the catalytic property library and each reference activity data in the reference activity library. Investigating and correlating the correlations with reference activity data in the reference activity library (2) of the catalyst library including the reference activity library—characteristics consisting of a table in which the correlation is symbolized or digitized, and examining the correlation with the target reaction activity Determining one or more reference activities in (III), the determined one or two
Searching the property-reference activity library (3) for one or more catalyst properties having a strong correlation with the above reference activity,
(IV) one having a characteristic value expected to give a high target reaction activity with respect to the one or more catalyst characteristics searched for;
Alternatively, two or more target catalysts are selected from the catalyst property library (1), or (V) a catalyst property having a strong correlation with one or more reference activities determined in (II) above.
If it is not possible to search from the reference activity library (3), a target catalyst having high catalytic activity is selected from the reference activity library (2), and (VII) 1 or 2 determined in the above (II) is selected.
A reference activity based on a similar catalytic reaction employing reaction conditions partially different from the reaction conditions in the above-described catalytic reaction of the reference activity is selected from the reference activity library (2) by 1 or 2
(VIII) The reaction conditions and reference activities in the similar catalytic reaction selected in (VII) and the reaction conditions and reference activities in the catalytic reaction of one or more reference activities determined in (II). A method for determining an optimal catalyst and an optimal catalytic reaction condition in a catalytic reaction for determining an optimal reaction condition of one or more target catalysts selected in (IV) or (V) based on the comparison. 4. The method according to claim 1, wherein the catalyst is a photocatalyst. 5. The method according to claim 1, wherein the target reaction activity data of the sample catalyst for a search experiment obtained in claim 1 or 2 is registered in a reference activity library. 6. A catalyst characteristic value for the target catalyst designed in claim 2 is registered in a catalyst characteristic library, and further, target reaction activity data for the target catalyst selected in claim 1 and the target catalyst designed in claim 2. The method according to any one of claims 1 to 5, wherein is registered in a reference activity library. 7. (1) 1 or 2 for a plurality of catalysts
Create a catalyst characteristic library consisting of the above characteristic values,
(2) One or two or more catalysts stored in the catalyst characteristic library are actually obtained by subjecting them to a reference catalytic reaction.
Alternatively, a reference activity library composed of data on two or more catalytic activities is prepared, and (3) a correlation between each characteristic value in the catalyst characteristic library and each reference activity data in the reference activity library is examined, and the correlation is determined. A method for creating a catalyst library comprising creating a characteristic-reference activity library consisting of a symbolized or digitized table. 8. (1) 1 or 2 for a plurality of catalysts
(2) data on one or more catalyst activities obtained by actually subjecting one or more catalysts contained in the catalyst property library to a reference catalytic reaction And (3) a correlation between each characteristic value in the catalytic characteristic library and each reference activity data in the reference activity library, and a characteristic comprising a table in which the correlation is symbolized or digitized. A recording medium in which a catalyst library including a reference activity library is stored.