CN110111853A - The method for characterizing catalysis material and/or adsorbate - Google Patents

The method for characterizing catalysis material and/or adsorbate Download PDF

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CN110111853A
CN110111853A CN201810090326.6A CN201810090326A CN110111853A CN 110111853 A CN110111853 A CN 110111853A CN 201810090326 A CN201810090326 A CN 201810090326A CN 110111853 A CN110111853 A CN 110111853A
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catalysis material
adsorbate
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杨晨熹
王国清
梁爱民
彭晖
乐毅
毛祖旺
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Sinopec Beijing Research Institute of Chemical Industry
China Petroleum and Chemical Corp
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China Petroleum and Chemical Corp
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Abstract

The present invention relates to catalysis material design and development fields, disclose a kind of method for characterizing catalysis material and/or adsorbate.This method comprises: (1) constructs at least one catalysis material surface model and at least one adsorbate model, optimizes and must reach the catalysis material surface model for adsorbing preceding energy convergence and adsorbate model and calculate separately its structural energy；(2) it constructs Adsorption Model and analyzes the adsorption energy, the density of states figure of catalysis material and/or adsorbate and the differential charge density map of Adsorption Model of Adsorption Model.The present invention studies the relationship between the electronics, geometry and macro property on catalysis material surface from microcosmic point, different adsorbates are explored in the absorption changing rule on all kinds of catalysis material surfaces, the theoretical system research of catalysis material is enriched with this, while providing support for the exploitation of new catalytic material.

Description

The method for characterizing catalysis material and/or adsorbate
Technical field
The present invention relates to catalysis material design and development research fields, and in particular to a kind of characterization catalysis material and/or suction The method of attached matter.
Background technique
Catalysis material occupies always extremely important status in oil refining, petrochemical industry and organic synthesis, and catalysis material Surface nature have vital effect to its catalytic performance.Although current EXPERIMENTS Characterisation methods and means of testing are There is significant progress, but it often can only go out some theories from the information induction and conclusion of fragmentation, and can not establish well It plays catalysis material surface microscopic composed structure and the science of its macroscopic property contacts.
With the high speed development of computational science, density functional theory (Density function theory, DFT) is being urged Change and play more and more important role in the research of material structure and performance, therefore how from molecule, atom even electronic shell The microscopic property of catalysis material and the interaction mechanism of adsorbate and its surface are studied in detail in face, to explain experimental machine Reason, guiding experiment and to combine both be design and development research field one of current catalysis material urgently to be solved Problem.
Summary of the invention
The purpose of the invention is to overcome of the existing technology not setting up catalysis material surface microscopic well Composed structure and the science of its macroscopic property contact, and provide a kind of method for characterizing catalysis material and/or adsorbate.
To achieve the goals above, the present invention provides a kind of method of characterization catalysis material and/or adsorbate, this method Include:
(1) at least one catalysis material surface model and at least one adsorbate model are constructed, and is managed based on Density functional By exchange correlation function and corresponding pseudo potential is chosen, optimize and obtain reach the catalysis material surface model of energy convergence with Adsorbate model structural energy corresponding with its；
(2) implement at least one step in (2-1), (2-2) and (2-3):
The adsorption energy of (2-1) analysis Adsorption Model: catalysis material surface model and adsorbate model construction adsorbate are used Multiple Adsorption Models of catalysis material surface model difference adsorption potential are adsorbed on, calculate and obtain the suction for reaching energy convergence Attached model structural energy corresponding with its obtains the adsorption energy of each Adsorption Model using Interfacial Adsorption energy formula；
The catalysis material surface model and/or adsorbate model that (2-2) selects step (1) carry out charge density and calculate simultaneously The density of states is further obtained, the density of states figure of catalysis material and/or adsorbate is then drawn；
It is selected in the catalysis material surface model and adsorbate model and step (2-1) that (2-3) selects step (1) Adsorption Model carries out charge density calculating, handles to obtain the differential charge density of Adsorption Model using differential charge density formula Figure.
The present invention can study between the electronics, geometry and macro property on catalysis material surface from microcosmic point Relationship, explore different adsorbates in the absorption changing rule on all kinds of catalysis material surfaces, the theory of catalysis material enriched with this Architectural study, while support is provided for the exploitation of new catalytic material.
Moreover, using characterizing method of the invention can be quickly obtained the adsorption energy of Adsorption Model, catalysis material and/or The calculated results of the differential charge density map of the density of states figure and Adsorption Model of adsorbate, and the result energy of theoretical calculation It accesses experiment to support, therefore available and catalysis material binding force adsorbate of different strengths and weaknesses or catalysis material, so as to To be used to screen the catalysis material and/or adsorbate of most suitable reaction system.
Detailed description of the invention
Fig. 1 is C in the embodiment of the present invention 12H4Molecular Adsorption is in Pd (111), PdAg3(111) the optimal adsorptive behavior on surface Figure and corresponding adsorption energy；
Fig. 2 is Pd and PdAg in the embodiment of the present invention 13C2H4Temperature programmed desorption test chart；
Fig. 3 is Pd (111), PdAg in the embodiment of the present invention 24.5(111) density of states figure of surface atom；
Fig. 4 is Pd and PdAg in the embodiment of the present invention 24.5XPS phenogram；
Fig. 5 is C in the embodiment of the present invention 32H2Adsorb the differential charge density map of Pd (111), PdAg (111) surface model；
The CO that Fig. 6 is Pd and PdAg in the embodiment of the present invention 3 adsorbs In-situ Infrared test chart.
Specific embodiment
The invention discloses a kind of methods of screening catalysis material and/or adsorbate, this method comprises:
(1) at least one catalysis material surface model and at least one adsorbate model are constructed, and is managed based on Density functional By exchange correlation function and corresponding pseudo potential is chosen, optimizes and obtain the catalysis material surface model for reaching energy convergence With adsorbate model and its corresponding structural energy；
(2) implement at least one step in (2-1), (2-2) and (2-3):
The adsorption energy of (2-1) analysis Adsorption Model: catalysis material surface model and adsorbate model construction adsorbate are used Multiple Adsorption Models of catalysis material surface model difference adsorption potential are adsorbed on, calculate and obtain the suction for reaching energy convergence Attached model structural energy corresponding with its obtains the adsorption energy of each Adsorption Model using Interfacial Adsorption energy formula；
The catalysis material surface model and/or adsorbate model that (2-2) selects step (1) carry out charge density calculating, Then the density of states figure of catalysis material and/or adsorbate is drawn according to calculated result；
It is selected in the catalysis material surface model and adsorbate model and step (2-1) that (2-3) selects step (1) Adsorption Model carries out charge density calculating, handles to obtain the differential charge density of Adsorption Model using differential charge density formula Figure.
The building of catalysis material surface model, adsorbate model and Adsorption Model of the present invention is realized by software A, soft Part A can for this field construct model used in software conventional selection, preferably Materials Studio, VESTA and At least one of CrystalMaker, calculating involved in step (1) of the present invention or (2) realizes by software B, software B can for this field based on density functional theory calculated used in software conventional selection, preferably Quatum- At least one of ESPRESSO, VASP, Materials Studio and Gaussian software.
Adsorbate model of the present invention can derive from the conventional selection of this field, preferably derive from hydrogen atom, H2、 CO、CO2、CH4、C2H2、C2H4、C2H6、C3H6、C3H4And C4H6At least one of.
Catalysis material surface model of the present invention can be the conventional selection of this field, be preferably derived from the catalysis of palladium system Material.
Above-mentioned palladium system catalysis material can be the conventional selection of this field, preferably Pd simple substance and/or PdMnAlloy.? The catalysis material surface model that can be theoretical building, by design catalysis material surface model and carries out theoretical calculation to it, So as to predict the property of designed material.
Above-mentioned PdMnM in alloy can be the conventional selection of this field, preferably Au, Ag, Cu, Bi, Pb, Mg, Ca, One of Zn, Fe, Ni, In, Ga, n's ranges preferably from 0-5 (especially 1-5).
The exchange correlation function of the present invention can be the conventional selection of this field, preferably LDA, GGA, GGA- At least one of PW91 and GGA-PBE.
Pseudo potential of the present invention can be the conventional selection of this field, preferably USPP and/or PAW.
Energy convergence of the present invention can be the conventional selection of this field, preferably architecture energy variation ≤10-4EV, atomic force variationThe front and back corresponding knot of iteration twice when structural energy variation refers to calculating The absolute value of the difference of structure energy.The front and back difference of the corresponding each atomic force of iteration twice when atomic force variation refers to calculating Absolute value.
Heretofore described structural energy refers to the gross energy for being computed objective system, as set forth above, it is possible to by soft Part B is calculated.
Interfacial Adsorption energy formula of the present invention is Ead=Etotal-(Esurface+Eadsorbate), wherein EadFor interface suction Attached energy, EtotalFor the structural energy of Adsorption Model entirety, EsurfaceFor the structural energy of catalysis material surface model, Eadsorbate For the structural energy of gaseous absorbent matter.
Heretofore described density of states figure refers to that the charge density to optimized surface model is handled Status number in corresponding cell frequency interval, as described above, can also be calculated by software B.
Heretofore described differential charge density map refers to that the charge density to optimized Adsorption Model is handled The net change that obtained corresponding charge is distributed in the model space, as described above, can also be calculated by software B.
Differential charge density formula of the present invention is Δ ρ=ρtotal-(ρsurface+ρabosorbate), wherein ρtotalFor The charge density of Adsorption Model entirety, ρsurfaceFor the charge density of catalysis material surface model, ρabosorbateFor ADSORPTION STATE absorption The charge density of matter model.
Moreover, it relates to a kind of method of screening catalysis material and/or adsorbate, this method includes according to above-mentioned Characterizing method obtains at least one of adsorption energy, density of states figure and differential charge density map as a result, then according to the knot of acquisition Fruit filters out the catalysis material and/or adsorbate of suitable reaction system.Wherein, characterization result can show catalysis material and inhale The power of binding force between attached matter reflects if characterization result shows that the binding force between catalysis material and adsorbate is weak The catalysis material is suitable for the reaction system that reaction product is the adsorbate, if characterization result shows catalysis material and adsorbate Between binding force it is strong, then reflect the catalysis material be suitable for reactant be the adsorbate reaction system.
The present invention will be described in detail by way of examples below.
Embodiment 1
The adsorption energy on the surface of adsorbate and catalysis material:
(1) theoretical calculation: C is constructed in VESTA software2H4Adsorbate model, Pd (111), PdAg3(111) catalysis Material surface model imports in Quatum-ESPRESSO software, selects the GGA method in density functional theory, H, C, Pd, Ag Pseudo potential is selected from USPP, and energy convergence is set as architecture energy variation less than or equal to 2 × 10-4EV, atomic force variation It is less than or equal to Start to calculate until its integral energy reaches the energy convergence of setting, after obtaining structure optimization Gaseous state C2H4、Pd(111)、PdAg3(111) surface energy corresponding with its, establishes C2H4Molecule is respectively in Pd (111), PdAg3 (111) Adsorption Model of surface difference adsorption potential, energy convergence be set as architecture energy variation less than or equal to 2 × 10-4EV, atomic force variation are less than or equal toStart to calculate until its integral energy reaches the energy convergence of setting Standard filters out C using Interfacial Adsorption energy publicity2H4Molecule is in Pd (111), PdAg3(111) absorption of the minimum energy on surface Configuration adsorption energy corresponding with its, as a result as shown in Figure 1, and comparing C2H4The absorption variation of molecule on these surfaces.
(2) experimental verification: 0.35g palladium chloride is dissolved in the 50ml deionized water of the sodium borohydride containing 0.4g, is stirred to react The metal powder for the sediment of solution bottom being washed, being dried to obtain after 12h Pd, 0.35g palladium chloride is mixed with 1g silver nitrate Powder is dissolved in the 50ml deionized water of the sodium borohydride containing 0.4g, is stirred to react the sediment washing of solution bottom after 12h, is done It is dry to obtain PdAg3Metal powder, to two kinds of powder (Pd and PdAg3) carry out C2H4Temperature programmed desorption test, test result is such as Shown in Fig. 2.
(3) interpretation of result: Fig. 1 C2H4Respectively in Pd (111) and PdAg3(111) the optimal adsorptive behavior and correspondence on surface Adsorption energy, C2H4In PdAg3(111) the bonding quantity of surface atom and adsorption energy are respectively less than Pd (111), it can thus be appreciated that C2H4? PdAg3(111) surface is to C2H4Adsorption capacity be weaker than Pd (111) surface.
Fig. 2 is Pd and PdAg3C2H4Temperature programmed desorption test chart.For monometallic Pd, bimetallic PdAg3C2H4 Adsorpting characteristic peak is deviated to low temperature direction, this illustrates C2H4In PdAg3Surface is easier that desorption behavior occurs.
PdAg described above3Catalysis material be more suitable for C2H4For the reaction system of product, so as to C2H4Desorption rapidly, Generating rate is faster, while also illustrating that the catalysis material of Pd is more suitable for C2H4For the reaction system of reactant, in order to C2H4 It is combined rapidly with Pd, and is reacted on Pd, accelerate reaction rate.
Embodiment 2
The density of states figure of catalysis material:
(1) Pd (111), PdAg theoretical calculation: are constructed in Materials Studio software4.5(111) catalyst table Surface model imports in VASP software, selects the LDA method in density functional theory, and H, C, Pd, Ag pseudo potential are selected from PAW, and energy is received Holding back standard setting is that architecture energy variation is less than or equal to 10-4EV, atomic force variation are less than or equal toIt opens Beginning calculating reaches the energy convergence of setting until its integral energy, the Pd (111) and PdAg after obtaining structure optimization4.5 (111) surface model energy corresponding with its, to the Pd (111) and PdAg after optimization4.5(111) charge density calculating is carried out, so It is drawn to obtain density of states figure according to calculated result afterwards, as shown in Figure 3.
(2) experimental verification: 0.35g palladium chloride is dissolved in the 50ml deionized water of the sodium borohydride containing 0.4g, is stirred to react The metal powder for the sediment of solution bottom being washed, being dried to obtain after 12h Pd, 0.35g palladium chloride and 1.5g silver nitrate are mixed Powder is closed to be dissolved in the 50ml deionized water of the sodium borohydride containing 0.4g, be stirred to react after 12h by the sediment washing of solution bottom, It is dried to obtain PdAg4.5Metal powder, XPS characterizations are carried out to two kinds of powder, characterization result is as shown in Figure 4.
(3) interpretation of result: Fig. 3 is Pd (111) and PdAg4.5(111) in the density of states figure on surface and corresponding surface d band The heart.It can be seen from the figure that PdAg4.5(111) the band center d is mobile to low energy direction compared with Pd (111), farther away from Fermi Energy level, this illustrates PdAg4.5(111) Pd Atomic Electron Cloud density in increases, and it is to C3H6Adsorption capacity is weaker than Pd (111).
Fig. 4 is Pd, PdAg4.5Pd-3d XPS map, by compare it is found that relative to monometallic Pd, PdAg4.5In Two characteristic peaks of Pd-3d track, which are in, combines the lower position of energy, it is known that PdAg4.5Pd in bimetal nano particles is than single Metal Pd has higher cloud density, to the C with unsaturated carbon-carbon double bond3H6Adsorption capacity is weaker.
PdAg described above4.5Catalysis material be more suitable for C3H6For the reaction system of product, so as to C3H6It is de- rapidly Attached, generating rate is faster, while also illustrating that the catalysis material of Pd is more suitable for C3H6For the reaction system of reactant, in order to C3H6It is combined rapidly with Pd, and is reacted on the surface Pd with other reactants, accelerate reaction rate.
Embodiment 3
The differential charge density map of adsorbate and catalysis material:
(1) theoretical calculation: C is constructed in Materials Studio software2H2Adsorbate model, Pd (111), PdAg (111) catalysis material surface model imports in VASP software, selects the GGA method in density functional theory, H, C, Pd, Ag Pseudo potential is selected from PAW, and energy convergence is set as architecture energy variation less than or equal to 10-4EV, atomic force variation are less than It is equal toStart to calculate until its integral energy reaches the energy convergence of setting, the gas after obtaining structure optimization State C2H2, Pd (111), (111) surface PdAg energy corresponding with its, establish C2H2Molecule is respectively in Pd (111), PdAg (111) The Adsorption Model of surface difference adsorption potential, energy convergence are set as architecture energy variation less than or equal to 10-4EV, atom Stress variation is less than or equal toStart to calculate until its integral energy reaches the energy convergence of setting, utilize Interfacial Adsorption energy publicity filters out C2H2Molecule the minimum energy on Pd (111), PdAg (111) surface adsorptive behavior, to screening Adsorption Model out carries out charge density calculating respectively, is handled using differential charge density formula and respectively obtains C2H2It is adsorbed in Pd (111), the phase difference charge density figure of PdAg (111) surface model, as a result as shown in Figure 5.
(2) experimental verification: 0.35g palladium chloride is dissolved in the 50ml deionized water of the sodium borohydride containing 0.4g, is stirred to react The metal powder for the sediment of solution bottom being washed, being dried to obtain after 12h Pd, 0.35 palladium chloride and 0.67g silver nitrate are mixed Powder is closed to be dissolved in the 50ml deionized water of the sodium borohydride containing 0.7g, be stirred to react after 12h by the sediment washing of solution bottom, It is dried to obtain the metal powder of PdAg, CO absorption In-situ Infrared test is carried out to two kinds of powder, test results are shown in figure 6.
(3) interpretation of result: Fig. 5 C2H2With the differential charge density map of Pd (111), PdAg (111), compared to PdAg (111), C2H2There is the wider array of electronic reciprocal effect of range with Pd (111), it can thus be appreciated that C2H2With the suction-operated of Pd (111) It is better than C2H2With the suction-operated of PdAg (111).
The CO that Fig. 6 is Pd and PdAg adsorbs In-situ Infrared test chart.For monometallic Pd, the multiple suction of bimetallic PdAg Attached feature peak intensity is decreased obviously, this explanation has the C of unsaturated triple carbon-carbon bonds2H2Be more likely on the surface PdAg happens is that Linear adsorption behavior, desorption are more easier.
The catalysis material of PdAg described above is more suitable for C2H2For the reaction system of product, so as to C2H2Desorption rapidly, Generating rate is faster, while also illustrating that the catalysis material of Pd is more suitable for C2H2For the reaction system of reactant, in order to C2H2 It is combined rapidly with Pd, and is reacted in the surface Pd object, accelerate reaction rate.
Through the above technical solutions, using characterizing method of the invention can be quickly obtained Adsorption Model adsorption energy, The calculated results of the differential charge density map of the density of states figure and Adsorption Model of catalysis material and/or adsorbate, and manage By the result of calculating can obtain experiment support, therefore can analyze with catalysis material binding force adsorbate of different strengths and weaknesses or with Adsorbate binding force catalysis material of different strengths and weaknesses, so as to be used to screen most suitable reaction system catalysis material and/or Adsorbate, this enriches the theoretical system research of catalysis material, while providing support for the exploitation of new catalytic material.
The preferred embodiment of the present invention has been described above in detail, and still, the present invention is not limited thereto.In skill of the invention In art conception range, can with various simple variants of the technical solution of the present invention are made, including each technical characteristic with it is any its Its suitable method is combined, and it should also be regarded as the disclosure of the present invention for these simple variants and combination, is belonged to Protection scope of the present invention.

Claims (10)

1. a kind of method of characterization catalysis material and/or adsorbate, which is characterized in that this method comprises:
(1) at least one catalysis material surface model and at least one adsorbate model are constructed, and is selected based on density functional theory Exchange correlation function and corresponding pseudo potential are taken, optimize and obtains the catalysis material surface model for reaching energy convergence and absorption Matter model structural energy corresponding with its；
(2) implement at least one step in (2-1), (2-2) and (2-3):
The adsorption energy of (2-1) analysis Adsorption Model: it is adsorbed using catalysis material surface model and adsorbate model construction adsorbate In multiple Adsorption Models of catalysis material surface model difference adsorption potential, calculates and obtain the absorption mould for reaching energy convergence Type and its corresponding structural energy, obtain the adsorption energy of each Adsorption Model using Interfacial Adsorption energy formula；
The catalysis material surface model and/or adsorbate model that (2-2) selects step (1) carry out charge density calculating, then The density of states figure of catalysis material and/or adsorbate is drawn according to calculated result；
The absorption selected in the catalysis material surface model and adsorbate model and step (2-1) that (2-3) selects step (1) Model carries out charge density calculating, handles to obtain the differential charge density map of Adsorption Model using differential charge density formula.
2. according to the method described in claim 1, wherein, the structure of catalysis material surface model, adsorbate model and Adsorption Model It builds and is realized by software A, the software A is at least one of Materials Studio, VESTA and CrystalMaker；
And/or calculating involved in step (1) or (2) by software B realize, the software B be Quatum-ESPRESSO, At least one of VASP, Materials Studio and Gaussian；
Software A and software B are identical or different.
3. according to the method described in claim 1, wherein, the adsorbate model derives from hydrogen atom, H2、CO、CO2、CH4、 C2H2、C2H4、C2H6、C3H6、C3H4And C4H6At least one of.
4. method according to claim 1 or 3, wherein the catalysis material surface model is catalyzed material from palladium system Material.
5. according to the method described in claim 4, wherein, the catalysis material surface model derives from Pd simple substance and/or PdMn Alloy.
6. according to the method described in claim 5, wherein, in M Au, Ag, Cu, Bi, Pb, Mg, Ca, Zn, Fe, Ni, In and Ga At least one.
7. method according to claim 5 or 6, wherein the range of n is 0-5.
8. according to the method described in claim 1, wherein, the exchange correlation function is LDA, GGA, GGA-PW91 and GGA- At least one of PBE.
9. according to the method described in claim 1, wherein, the pseudo potential is USPP and/or PAW.
10. according to the method described in claim 1, wherein, the energy convergence in step (1) and step (2-1) is respectively only It is on the spot architecture energy variation≤6 × 10-4EV,
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CN110838346A (en) * 2019-10-10 2020-02-25 中国建筑材料科学研究总院有限公司 Screening method and device for substrate material in low-emissivity glass
CN110824137B (en) * 2019-10-10 2022-03-11 中国建筑材料科学研究总院有限公司 Method and device for predicting crystallization order of silver film in low-emissivity glass on substrate
CN110838346B (en) * 2019-10-10 2022-04-26 中国建筑材料科学研究总院有限公司 Screening method and device for substrate material in low-emissivity glass
CN115798631A (en) * 2023-02-07 2023-03-14 中国华能集团清洁能源技术研究院有限公司 Prediction Li 2 Method for S-delithiation decomposition barrier
CN115798631B (en) * 2023-02-07 2023-05-16 中国华能集团清洁能源技术研究院有限公司 Method for predicting Li2S delithiation potential barrier

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