JP2002210375A - Method for designing catalyst structure - Google Patents

Abstract

PROBLEM TO BE SOLVED: To efficiently predict an optimum catalyst structure by obtaining the energy of a catalytic system including reactive molecules by precise calculations based on quantum mechanics. SOLUTION: The adsorption energy of the reactive molecules is calculated by using means including a means for determining a model catalyst including a main catalyst element and one or more other elements, a means for calculating the most stable structure of the model catalyst and the internal energy of the most stable structure, a means for calculating the internal energy of the reactive molecules accelerating a reaction by the model catalyst, a means for determining the adsorption structure of the reactive molecules and the model catalyst, and a means for calculating the most stable structure of the adsorption structure and the internal energy of the most stable structure. Similarly, the adsorption energy of the component atoms, etc., of the produced molecules is calculated, the dissociation-adsorption energy when the produced molecules are dissociated into the component atoms, etc., to be adsorbed on the model catalyst is calculated, and the adsorption energy of the reactive molecules is compared with the dissociation-adsorption energy of the produced molecules to predict the optimum catalyst structure.

Description

DETAILED DESCRIPTION OF THE INVENTION

[0001]

BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a method for determining an optimum catalyst structure, and more particularly, to a method for predicting an optimum catalyst structure by obtaining the adsorption energy of a reactive molecule and the dissociation adsorption energy of a product molecule.

[0002]

2. Description of the Related Art In order to design a catalyst structure which promotes a chemical reaction of a specific chemical species or is less toxic, a catalyst structure which is expected to have a potential for a desired catalytic action is screened. It is common to experimentally confirm the catalytic action of these catalyst structures. However, screening of such catalyst structures is largely empirical and therefore generally inefficient in predicting them.In practice, the catalyst structure is determined after extensive experimental trial and error, which requires a great deal of effort over a very long period of time. It is usually done.

For this reason, it has been studied to design a catalyst efficiently, for example, as disclosed in Japanese Patent Application Laid-Open No. 10-21892.
4, JP-A-10-218925, JP-A-10-21
No. 8934 and JP-A-10-326269 describe a technique for determining the catalyst structure by calculation.

[0004]

However, in these patent applications, although the most stable structure of a specific catalyst is calculated based on quantum mechanics or molecular kinematics, the most stable structure including a reactive molecule is included. And the most stable energy is not taken into account. Therefore, the present invention seeks to obtain the energy of the catalyst system including the reacting molecules by calculation based on quantum mechanics in order to further increase the prediction accuracy of the catalyst structure by the calculation method, thereby predicting the optimum catalyst structure with high efficiency. Aim.

[0005]

The object of the present invention is to determine a model catalyst containing a main catalyst element and at least one other element, to calculate the most stable structure of the model catalyst and the internal energy of the most stable structure. Means for calculating the internal energy of a reaction molecule which promotes a reaction by the model catalyst, means for determining the adsorption structure between the reaction molecule and the model catalyst, and the most stable structure of the adsorption structure and the most stable structure Means for calculating the internal energy of the reaction molecule, calculating the adsorption energy when the reaction molecule is adsorbed on the model catalyst, using the means including: a constituent atom and / or a constituent atom group of a generated molecule generated by the reaction; Means for determining the adsorption structure with the model catalyst, and means for calculating the most stable structure of the adsorption structure and the internal energy of the most stable structure A step is used to calculate the adsorption energy when the constituent atoms and / or the constituent atom group is adsorbed on the model catalyst, and the obtained adsorption energy of the constituent atoms and / or the constituent atom group and the dissociation of the product molecule are calculated. Calculating a dissociation adsorption energy when the product molecule dissociates into the constituent atoms and / or the constituent atom group and adsorbs on the model catalyst; and This is achieved by a method for designing a catalyst structure, characterized in that the optimum catalyst structure is predicted by comparing the dissociation adsorption energies of the catalysts.

The catalyst structure designing method of the present invention is based on the technical idea that a catalyst in which a reactive molecule is easily adsorbed and a generated molecule is easily desorbed promotes a desired reaction. The fact that the reaction molecule is easily adsorbed on the catalyst should correspond to the low adsorption energy when the reaction molecule is adsorbed on the catalyst. Therefore, in the method of the present invention, for many possible catalyst structures, the energies of each of the catalyst, the reactive molecule, and the system including the catalyst and the reactive molecule are obtained by precise calculation based on quantum mechanical calculation. To calculate the adsorption energy when the reactive molecule is adsorbed on the catalyst.

On the other hand, the fact that the product molecules generated by the reaction of the reaction molecules are easily desorbed from the catalyst means that the product molecules are less likely to be dissociated into their constituent atoms and / or constituent atomic groups and adsorbed on the catalyst. This should correspond to a high dissociative adsorption energy in the process in which a molecule dissociates into its constituent atoms and / or constituent atomic groups and dissociates and adsorbs to the catalyst. Therefore, in the method of the present invention, the adsorption energy when the constituent atoms and / or the constituent atom group is adsorbed on the catalyst is calculated by the precise calculation based on the quantum mechanical calculation for the constituent atoms and / or the constituent atom group in the same manner. Then, the calculated adsorption energy and the generated molecule are determined by their constituent atoms and / or
Alternatively, from the dissociation energy for dissociating into constituent atomic groups, the dissociation adsorption energy when the produced molecule dissociates and adsorbs to the catalyst is calculated.

[0008] Here, the constituent atoms are the individual atoms constituting the product molecule, and the constituent atom group refers to a group of atoms such as radicals that can be generated by dissociation of the product molecule. In addition, the “constituent atoms and / or constituent atomic group” means a set of constituent atoms and constituent atomic groups that can be generated by dissociation of such generated molecules. By comparing the adsorption energies of the reactive molecules and the dissociative adsorption energies of the generated molecules for a number of possible catalyst structures, we predict the catalyst structures that are likely to adsorb the reactive molecules and desorb the generated molecules. I do.

[0009]

DETAILED DESCRIPTION OF THE INVENTION The method of the present invention employs means for determining a model catalyst containing a main catalyst element and at least one other element. Here, as the “main catalyst element”, an element that has been found to be most effective for the intended catalytic reaction can be selected. In this case, the method of the present invention has improved the present condition. The catalyst structure can be predicted.
Alternatively, the “main catalyst element” has a characteristic property, but it is also possible to select an element that also has some negative factor.In this case, the characteristic property is utilized by suppressing the negative factor, A catalyst structure having unprecedented catalytic performance can be predicted. The “main catalyst element” selected from such a viewpoint is, for example, platinum, gold, rhodium, palladium, etc. for a catalyst for purifying automobile exhaust gas, and platinum, ruthenium for an electrode catalyst of a fuel cell. ,
Palladium and the like.

In this model catalyst, at least one other element (hereinafter, referred to as “additional element”) is combined with the main catalyst element. As the additional element, an arbitrary number of elements can be selected by utilizing the rapidity of calculation. Preferably, an element that forms a solid solution with the main catalyst element is selected. If so, the additional element can be selected from a noble metal other than gold, a transition metal, or the like.

The method of the present invention uses the above-mentioned most stable structure of the model catalyst and means for calculating the internal energy of the structure. In this method, the most stable structure of the model catalyst and the internal energy of the structure are obtained by precise calculation using quantum chemical calculation under the condition that the elements constituting the model catalyst are arranged in space with the smallest constituent unit. Is a simple preferred embodiment. Here, as the initial value in the calculation, it is preferable to use a standard value for the atomic radius so that the calculation converges appropriately, and the standard of the internal energy is based on the nuclei constituting the model catalyst and the consideration. It is preferable that some electrons exist at a position at infinity.

In the calculation of the most stable structure of the atomic system of the model catalyst by the quantum mechanical calculation method, for example, a density functional method (“Density-Functional Theory of Atoms”)
andMolecules ”, by RG Parr and W. Young, Oxford
See University Press, Inc. (Japanese title "Density Functional Theory of Atoms and Molecules", RG Pearl, W. Young, Satoru Kano, Sekimoto, Genji Yoshida, Springer Verlag Tokyo). ) Can be used to calculate the energy of a plurality of atomic systems under local density approximation or generalized gradient approximation. Here, in order to increase the calculation accuracy, consider the relativistic effect for the atom with a large atomic number,
This calculation is preferably performed for all possible spin states such as Singlet, Doublet, Triplet, and Quartet.

The specific calculation by the density functional method is as follows:
It is a preferable embodiment that the method is performed based on the following self-adventurous landing method. That is, this calculation is first performed for the above initial conditions, and the internal energy under those conditions is expressed as a function of atomic coordinates. Next, a force between atoms is calculated as a coordinate differential amount of the internal energy, and a minute displacement is applied to a distance between atoms according to the force.

Next, the above calculation is performed again under the condition where the displacement is added, and the internal energy is expressed as a function of atomic coordinates. As in the case of the initial condition, the force between the atoms is calculated as the coordinate differential amount of the internal energy, and a small displacement is applied to the distance between the atoms according to the force. Similarly, setting of a condition in which a displacement is added to the distance between molecules and calculation of the internal energy under the condition are repeated until a constant convergence level is reached. By this repetitive calculation, the minimum internal energy is calculated, and at the same time, the distance between the corresponding constituent atoms and / or constituent atom groups, that is, the most stable structure of the catalyst can be grasped.

Further, the method of the present invention uses a means for calculating the internal energy of the reaction molecule to be examined for the reaction with the model catalyst. The reaction molecules, for example, if the model catalyst catalyst for purifying automotive exhaust gases, NO _x, HC (hydrocarbons) to purification reaction is promoted, it is possible to select a CO, or catalyst poisons Can select the SO _x in question. If the electrode catalyst of the fuel cell is used as a model catalyst, the reaction molecule can select H ₂ , CH _4, etc., for which the reaction is to be promoted, or CO 2 which is a problem of catalyst poisons. Can be selected.

The calculation of the internal energy of the reaction molecule is as follows:
In a preferred embodiment, the calculation is performed by repetitive calculation in consideration of all possible spin states, based on the density functional theory as in the case of the model catalyst. Then, the most stable structure of the reactive molecule can be grasped by obtaining the interatomic distance corresponding to the minimum internal energy of the atoms constituting the reactive molecule. It is preferable that the function of the density functional theory be appropriately selected for the model catalyst and the reaction molecule.

After obtaining the most stable structures and the internal energies of the model catalyst and the reaction molecule in this manner, a means for determining a possible adsorption structure between the model catalyst and the reaction molecule is used. Here, all possible adsorption structures can be mentioned in consideration of the electronegativity of the atoms constituting the reaction molecules, including the adsorption structure confirmed experimentally. For example, if the model catalyst is a diatomic system, examples of the adsorption structure include a structure in which reactive molecules are located in the vicinity of the main catalyst element, in the vicinity of the additional element, or in the middle between the main catalyst element and the additional element.

Alternatively, the adsorption structure of the reactive molecule can be selected from a structure that is on a straight line connecting the atomic center of the main catalytic element and the atomic center of the additional element and is adsorbed on the side of the main catalytic element. As described above, this adsorption structure is a preferable embodiment in the case where an element expected to provide a catalyst having unprecedented catalytic performance by improvement is used as a main catalyst element as described above. This is because this adsorption structure is considered to be an adsorption structure that can exert the characteristic property of the main catalyst element to the reaction molecule most.

Next, with respect to these adsorption structures, in the same manner as in the above calculation for obtaining the most stable structure and the internal energy for each of the model catalyst and the reaction molecule, the entire system in which the model catalyst and the reaction molecule are combined is obtained. Find the most stable structure and internal energy. Also here, it is preferable to perform repetitive calculations in consideration of all possible spin states for the entire system.

The internal energy (E _M ) of the model catalyst, the internal energy (E _R ) of the reaction molecule,
Then, from the internal energy (E _{M + R} ) of the whole system, the adsorption energy (E _a ) when the reactive molecule is adsorbed on the model catalyst is calculated by the following equation. E _a = E _{M + R} − (E _M + E _R )

In the same manner, such calculation is also performed on constituent atoms and / or constituent atom groups of the generated molecules to be generated by the target reaction to determine the adsorption structure with the model catalyst, and the adsorption structure The adsorption energy when the constituent atoms and / or a group of constituent atoms are adsorbed on the model catalyst is calculated using a means including a means for calculating the most stable structure of the above and the internal energy of the most stable structure. As the adsorption structure of the constituent atoms and / or the constituent atom group, any possible adsorption structure can be mentioned as in the case of the above-described reaction molecule, or the atomic center of the main catalyst element and the atomic center of the additional element can be used. It is also possible to select a structure that is on a connecting straight line and is adsorbed on the side of the main catalyst element.

Next, the adsorption energy (E _a ) of the obtained constituent atoms and / or constituent atom groups and the constituent atoms and / or constituent atoms and / or dissociated into constituent atoms and / or constituent atom groups of the produced molecules.
Alternatively, from the dissociation energy (E _d ) per constituent atom group, the dissociation adsorption energy (E _da ) when the generated molecules dissociate into constituent atoms and / or constituent atom groups and adsorb to the model catalyst is calculated by the following formula. I do. E _da = E _a + E _d

The calculation by the above method is repeated while changing the additional element, and the adsorption energy (E _a ) of the reactive molecule and the dissociative adsorption energy (E _da ) of the generated molecule are calculated for various additional elements. Then, the respective energies are compared to grasp the fluctuation of each energy due to the change of the additional element, thereby predicting a catalyst structure in which reactive molecules are easily adsorbed and generated molecules are easily desorbed. Hereinafter, the present invention will be described more specifically with reference to examples.

[0024]

DESCRIPTION OF THE PREFERRED EMBODIMENTS N contained in exhaust gas from an automobile engine or the like
In order to improve the catalyst for purifying O _x , the reactive molecule is NO
The following calculation was performed to predict a catalyst structure that promotes the following reaction. NO → 1 / 2N ₂ + 1 / 2O ₂ Gold is selected as the main catalyst element, and the additional element is selected from the elements of the fourth to sixth periods of the periodic table. The quantum mechanical calculation described below was performed on a model catalyst in which two atoms were arranged in space.

The reason for using gold as the main catalyst element is as follows. Among the noble metals that have been found to be effective for NO _x purification, the gold element has extremely high dissociation and adsorption energy of oxygen molecules, that is, it has extremely characteristic properties such as easy desorption of oxygen molecules. This property is considered extremely important property in promoting _the NO _x purification. On the other hand, gold element has a relatively high adsorption energy of NO _x,
That has a negative factors such hardly relatively adsorbs NO _x. Therefore, Osaere the negative factors while maintaining the advantages of gold elements, because the realization of a catalyst having unprecedented _the NO _x purification performance can be expected.

As a calculation initial value, the interatomic distance between the main catalyst element and the additional element is set to a standard state (0.1 MPa at 20 ° C.).
Using the sum of the respective atomic radii in a), the standard of the internal energy was a state in which the nuclei constituting the model catalyst and the electrons under consideration exist at a position at infinity.

The quantum mechanical calculation is based on the functional proposed by Vosko-Wilk-Nusair based on the local density approximation based on the density functional method (see the literature "SH Vosko, L. Wilk and M. Nusair, Cana
d. J. Phys. 58 (1980) 1200 ". ), And the calculation program is “” ADF User's Guide ADF Progr
am System Release 1999.02 ”, by Scientific Computi
ng & Modeling NV "was used.

As a basis function representing the orbit of an electron belonging to an atom, an orbital is represented by a Gaussian approximation function taking into account the correction by the polarization effect of the atom, and a triple zeta with polarization function is used for N and O atoms. Use
Double zeta polariz for model catalyst constituent elements
The ation function was used.

According to Pauli's formulation, correction is made in consideration of the relativistic effect, and further, the overestimation of the binding energy is corrected in consideration of the gradient of the electron density in addition to the electron density. This calculation was performed for all possible spin states such as Triplet, Quartet, etc.
Here, from calculations using these functions, electrons in the core orbital are excluded, N and O atoms are 1s orbital, and the fourth period element is 3p
Orbital orbital with lower energy level, 5th period element is 4p orbital orbital with lower energy level,
For the sixth period element, a 5p orbital and an orbital having an energy level lower than the 5p orbital were defined as core orbitals.

In the calculation process, the internal energy is expressed in the form of a function of atomic coordinates using the above function, and a force is calculated as a differential amount of the internal energy. Displacement was added. Then, returning to the beginning of the repetition, the internal energy was calculated again.

In the repetitive calculation based on the self-adventive landing method, when the difference between the internal energy of the previous repetitive calculation and the current internal energy is less than 1.0 × 10 ⁻⁵ atomic unit, The cluster structure consisting of two atoms, A and B, was determined to be the most stable structure. After the optimization of the catalyst structure, the internal energy at the level of the generalized density gradient approximation method was calculated, and this value was regarded as the internal energy (E _AB ) having a stable structure. Calculations under this generalized density gradient approximation method used a combination of Becke's function for the exchange term and Perdew's function for the correlation term.

For NO as a reactive molecule, triple z
Calculates the most stable structure and the corresponding internal energy (E _NO ) by repeating the calculation taking into account all possible spin states in the same way as the model catalyst except that the density functional method based on the eta with polarization function is used. Was.

After obtaining the most stable structures of the model catalyst and NO and their internal energies E _AB and E _NO as described above, a model adsorption structure in which NO is arranged near the model catalyst was assumed. This NO adsorption structure is assumed to be a structure in which a N atom is adsorbed on the side of the gold atom on a straight line connecting the atom center of the gold atom and the atom center of the additional element. This adsorption structure was assumed because it is considered as an adsorption structure in which the extremely characteristic properties of gold are maximized as described above. The structure adsorbed from N atoms was assumed to be N
This is because the electronegativity of atoms and O atoms was considered.

This NO was placed in the vicinity of the model catalyst.
For each model adsorption structure, the lowest model catalyst and NO
The same method was used to determine the constant structure and its internal energy.
The most stable system for the entire system of model catalysts and reactive molecules.
Structure and internal energy (E_{AB-N O}). even here,
Iterative calculation taking into account all possible spin states
Was.

From the obtained internal energies, the following equation is obtained.
The adsorption energy when NO is adsorbed on the model catalyst
Lugie E_{a (NO)}Was calculated. E_{a (NO)} = E_AB-NO-E_AB-E_NO Similarly, for the N and O atoms, the above quantum mechanics
N and O atoms are model catalysts
Of adsorption energy when adsorbing on _{a (N)}And E
_{a (O)}Was calculated from the following equation. E_{a (N)}= E_AB-N-E_AB E_{a (O)}= E_AB-O-E_AB

Next, the obtained adsorption energies of N atoms and O atoms, and dissociation energies D of N ₂ molecules and O ₂ molecules,
_{From (N)} and D _(O) , the dissociation adsorption energies E _{da (N)} and E _{da (O)} at which the N ₂ and O ₂ molecules dissociate and adsorb to the N and O atoms, respectively, are modeled on the model catalyst AB. It was calculated from the following equation. _{E da (N) = E a} (N) + 1 / 2D (N) = E AB-N -E AB + 1 /
_{2D (N) E da (O} ) = E a (O) + 1 / 2D (O) = E AB-O -E AB + 1 /
The dissociation energies of 2D _(O) N ₂ molecules and O ₂ molecules were based on the following handbook values. This is because, in the present invention, the relative value of the energy is considered, and it is sufficient if the criterion is clear. D _(N) = 946.2 kJ / mol, D _(O) = 498.6 kJ
/ Mol

The calculation results obtained in this way are shown in Tables 1 and 2.
12 and FIGS. 1 to 6. Tables 1-4
Shows the calculation results for a system in which the gold element of the main catalyst element and the fourth period element of the additional element are combined,
Table 1 shows the minimum total energy in the system of the gold element and the additional element, the corresponding interatomic distance, the charge of each atom, and the calculated value of the spin state. Tables 2 to 4 show that NO, N
The calculated values of the adsorption energy, interatomic distance, charge of each atom, and spin state when an atom and an O atom are respectively adsorbed are shown. Tables 5 to 8 and Tables 9 to 12 show similar calculation results for systems in which the fifth element and the sixth element of the gold element and the additional element are combined, respectively.

FIGS. 1 to 3 show the adsorption when NO molecules, N atoms and O atoms are adsorbed to a system in which the fourth, fifth and sixth periodic elements of the gold element and the additional element are respectively combined. The energy Ea _(NO) , Ea _(N) , and Ea _(O) are collectively shown. 4-6, Period 4 element of the additional elements respectively gold element, Period 5 element, the sixth period elements are combined system, N ₂ molecules and O ₂ molecules respectively and N atoms O
The dissociation adsorption energies E _{da (N)} and E _{da (O)} that dissociate and adsorb to atoms are converted to the adsorption energy E when NO molecules are adsorbed.
_This is shown together with _{a (NO)} . 1 to 6, Au is shown at the left end, and this system is a reference system using gold as an additional element.

From the results shown in FIGS. 4 to 6, the dissociation adsorption energies E _{da (N)} and E _{da (O )} of N ₂ and O ₂ molecules of the gold-based reference system and various systems to which additional elements are added are shown. _{) And} the fluctuations in the adsorption energy Ea _(NO) of NO molecules can be grasped. Examining the results shown in FIGS. 4 to 6, it is experimentally known that gold is an element that easily desorbs oxygen, which means that the dissociative adsorption energy of O atoms is on the positive side. Consistent with. In addition, it has been empirically recognized that nitrogen is an element that is extremely easily desorbed from the catalyst and does not generally need to promote desorption, but this is because the dissociation and adsorption energy of N atoms is limited to only gold. This is consistent with the extremely high levels of both the reference system and the system to which additional elements are added.

As described above, the calculation results of the dissociation and adsorption energies of O atoms and N atoms are consistent with experimental facts, and this is considered to demonstrate the validity of the method of the present invention. . Then, the additional element among various systems were added to the gold element, considering the perspectives of the NO _x purifying catalyst improved, the improved system in which the adsorption energy of the NO is lower than the reference system of only money It is considered possible. This is because if the adsorption energy is reduced, the catalyst is likely to adsorb NO and easily exert a catalytic action.

On the other hand, it is considered that the total energy of the adsorption energy of NO and the dissociation adsorption energy of O atoms should also be considered. If this total energy is on the negative side, it is considered that NO is adsorbed and O ₂ molecules are desorbed energetically, that is, exchange of NO adsorption and desorption of O ₂ molecules is promoted. That is because Examining the results shown in FIGS.
It can be said that a possibility has been found in a system in which o, Ru, Rh, Re, Os, Ir, and Pr are added elements.
This ability to demonstrate the potential also demonstrates the predictability of catalyst design by the method of the present invention.

[0042]

According to the present invention, the optimum catalyst structure can be predicted with high accuracy by precisely calculating the energy of the catalyst system including the reaction molecules based on the quantum mechanical calculation.

[0043]

[Table 1]

[0044]

[Table 2]

[0045]

[Table 3]

[0046]

[Table 4]

[0047]

[Table 5]

[0048]

[Table 6]

[0049]

[Table 7]

[0050]

[Table 8]

[0051]

[Table 9]

[0052]

[Table 10]

[0053]

[Table 11]

[0054]

[Table 12]

[Brief description of the drawings]

FIG. 1 is a graph comparing the adsorption energies of a system of a gold element and a fourth period element.

FIG. 2 is a graph comparing the adsorption energies of a system of a gold element and a fifth period element.

FIG. 3 is a graph comparing the adsorption energies of a system of a gold element and a sixth period element.

FIG. 4 is a graph comparing the dissociation adsorption energies of a system of a gold element and a fourth period element.

FIG. 5 is a graph comparing dissociative adsorption energies of a system of a gold element and a fifth period element.

FIG. 6 is a graph comparing the dissociation adsorption energies of a system of a gold element and a sixth period element.

──────────────────────────────────────────────────続 き Continued on the front page (51) Int.Cl. ⁷ Identification symbol FI Theme coat ゛ (Reference) B01J 23/89 F01N 3/08 A F01N 3/08 3/28 301P 3/28 301 B01D 53/36 102A 102B (72) Inventor Seiichi Takami 16-14-15 Midoricho, Yagiyama, Taihaku-ku, Sendai City, Miyagi Prefecture F-term (reference) BC44B BC64B BC66B BC67B BC69A BC70B BC71B BC73B BC74B CA03 CA13 DA05

Claims (3)

[Claims] A means for determining a model catalyst containing a main catalyst element and at least one other element; a means for calculating a most stable structure of the model catalyst and an internal energy of the most stable structure; Means for calculating the internal energy of the reaction molecule that promotes, means for determining the adsorption structure of the reaction molecule and the model catalyst, and means for calculating the most stable structure of the adsorption structure and the internal energy of the most stable structure, Calculating the adsorption energy when the reactive molecule is adsorbed on the model catalyst by using a means including: determining the adsorption structure between the model catalyst and the constituent atoms and / or a group of constituent atoms of the generated molecule generated by the reaction. And means for calculating the most stable structure of the adsorption structure and the internal energy of the most stable structure. And / or calculating the adsorption energy when the constituent atom group is adsorbed on the model catalyst, and calculating the obtained adsorption energy of the constituent atoms and / or the constituent atom group and the dissociation energy of the product molecule. Calculate the dissociation adsorption energy when the product molecule dissociates into the constituent atoms and / or the constituent atom group and adsorbs on the model catalyst, and compares the dissociation adsorption energy of the reaction molecule with the dissociation adsorption energy of the product molecule. A method for designing a catalyst structure, comprising predicting an optimum catalyst structure. 2. The adsorption structure of the reactive molecule and the constituent atoms is on a straight line connecting the atomic center of the main catalytic element and the atomic center of another element, and adsorbs on the side of the main catalytic element. The method according to claim 1, wherein the structure is formed. 3. The main catalyst element is a noble metal.
Or the method of 2.