1. Home
  2. Honda R&D Technical Review Vol.32 N...
  3. Search for Alloy Catalyst for Autom...

Technical Review e-Book: Summary

Search for Alloy Catalyst for Automobile Exhaust Gas by Means of Integrated Flow of Experiments, First-principles Calculation, and Materials Informatics

Article of Honda R&D Technical Review Vol.32 No.2

Summary

A new integrated flow has been developed that makes it possible to efficiently search for alloy catalysts that reduce the amount of precious metals employed in catalysts for the purification of automotive exhaust gases. The distinctive feature of this flow is that it functionally integrates the properties of the conventionally performed test methods such as catalyst activation tests and X-ray photoelectron spectroscopy with those of first-principles calculations and materials informatics, performed using computers. First, experiments and first-principles calculations were used together in order to conduct an analysis of the nitrogen monoxide reduction reaction, and a density of state was set to function as an index of material performance. Next, the performance rank of binary alloy catalysts was predicted using first-principles calculations and materials informatics, with this density of state as the target variable. More than 10 binary alloy catalysts calculated as displaying performance in the top rank were actually synthesized and their performance was confirmed. The results showed that it was possible to create an alloy catalyst that displayed a higher level of performance than a catalyst using palladium, the main active metal in use in current catalysts, demonstrating the usefulness of the integrated flow.

Reference

(1) Osuga, M., Yamaoka, S., Ito, H., Sano, H., Ishibashi, Y., Nakazono, Y.: Jidosyabunya niokeru chikyukankyo to toshikankyo eno hairyo, Hitachi Hyoron, Vol. 99, No. 5, p. 532-539, (2017) (in Japanese)
(2) Rood, S., Eslava, S., Manigrasso, A., Bannister, C.: Recent advances in gasoline three-way catalyst formulation: A review, Proceeding of the Institution of Mechanical Engineers, Part D: Journal of Automobile Engineering, Vol. 234, Issue 4, p. 936-949, (2020)
(3) National Institute for Materials Science: Zenmendaitai nimuketa zairyosenryaku no shiten, Zairyo to zenmendaitaisenryaku, p. 5-21, (2009) (in Japanese)
(4) Ozawa, M.: Improvement and Microstructural Control of Environmental Catalyst Materials—Alumina Catalytic Support—, Journal of the Japan Society of Powder and Powder Metallurgy, Vol. 64, No. 5, p. 230-237, (2017) (in Japanese)
(5) Uematsu, T., Nakamura, J., Naito, S., Miura H., Kudoh, A.: 6sho Shokubaihannoba no kozo to bussei, Shokubaikagaku, Asakura Publishing Co., Ltd., p. 99-126, (2004) (in Japanese)
(6) Hammer, B., Morikawa, Y., Norskov, J. K.: CO Chemisorption at Metal Surfaces and Overlayers, Physical Review Letters, Vol. 76, No. 12, (1996)
(7) Hammer, B., Norskov, J. K.: Theoretical surface science and catalysis -Calculation and Concepts, ADVANCES in CATALYSIS, Vol. 45, (2000)
(8) Kishi, H., Padama, A. A. B., Arevalo, R. L., Moreno, J. L. V., Kasai, H., Taniguchi, M., Uenishi, M., Tanaka, H., Nishihata, Y.: A Theoretical study of the reactivity of Cu2O(111) surface: the case of NO dissociation, J. Phys. Condens. Matter, Vol. 24, No. 26, (2012)
(9) Kasai, H., Padama, A. A. B., Nishihata, Y., Tanaka, H., Mitachi, C.: Elements Science and Technology Project: Design of Precious Metal Free Catalyst for NO Dissociation, J. Jpn. Petrol. Inst., Vol. 56, Issue 6, p. 357-365, (2013)
(10) Gajdos, M., Hanfner, J., Eichler, A.: Ab intio density-functional study of NO adsorption on close-packed transition and noble metal surfaces: II. Dissociative adsorption, J. Phys. Condens. Matter, Vol. 18, Issue 1, p. 41-54, (2006)
(11) Li, X., Gao, H.: DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface, Materials, Vol. 12, Issue 9, p. 1379-1394, (2019)
(12) Ito, T., Shimizu, Y.: Activation energy calculation of NO–CO reaction on rhodium surface by density functional theory, Catalysis Today, Vol. 332, p. 272-279, (2019)
(13) Seko, A., Togo, A., Hayashi, H., Tsuda, K., Chaput, L., Tanaka, I.: Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization, Phys. Rev. Lett., Vol. 115, Isuue 20, Article No. 205901, (2015)
(14) Seko, A., Hayashi, H., Tanaka, I.: Compositional descriptor-based recommender system for the materials discovery, J. Chem. Phys., Vol. 148, Issue 24, Article No. 241719, (2018)
(15) Abe, H.: Jidosya haisyutsugasu shokubai no genjo to shorai, Science & Technology Trends December 2010, National Institute of Science and Technology Policy, p. 8-16, (2010) (in Japanese)
(16) Matsumoto, M.: Adsorption Structure of Nitric Oxide on the Pt(111) Surface, Journal of the Vacuum Society of Japan, Vol. 52, Issue 2, p. 47-55 (in Japanese)
(17) Dohmae, K.: Operando Analysis of Exhaust Catalysts with Contracted Beamline in Spring 8, Materia Japan, Vol. 52, No. 12, p. 563-566, (2013) (in Japanese)
(18) Furukawa, A., Ikeda, T., Okayama, T.: Materials Research Method using Smart Materials Informatics, Honda R&D Technical Review, Vol. 29, No. 1, p. 84-90
(19) Atkins, P., Overton, T., Rourke, J., Weller, M., Armstrong, F.: Dai2sho Bunshikozo to ketsugo, Mukikagaku (Jo), Tokyokagakudojin, p. 49-104, (2008) (in Japanese)
(20) Paolo, G., Stefano, B., Nicola, B., Matteo, C., Roberto, C., Carlo, C., Davide, C., Guido, L. C., Matteo, C., Ismaila, D., Andrea, D. C., Stefano, G., Stefano, F., Guido, F., Ralph, G., Uwe, G., Christos, G., Anton, K., Michele, L., Layla, M. S., Nicola, M., Francesco, M., Riccardo, M., Stefano, P., Alfredo, P., Lorenzo, P., Carlo, S., Sandro, S., Gabriele, S., Ari, P. S., Alexander, S., Paolo, U., Renata, M. W.: QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter, Vol. 21, No. 39, 395502, (2009)
(21) Jonsson, H., Mills, G., Jacobsen, K. W.: CHAPTER 16; Nudged elastic band method for finding minimum energy paths of transitions, Classical and quantum dynamics in condensed phase simulations, World Scientific, p. 385-404, (1998)
(22) Vosko, S. H., Wilk, L., Nusair, M.: Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Can. J. Phys., Vol. 58, p. 1200-1211, (1980)
(23) Delley, B.: An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules, J. Chem. Phys., Vol. 92, Isuue 1, p. 508-517, (1990)
(24) Delley, B.: From molecules to solids with the DMol3 approach, J. Chem. Phys., Vol. 113, Issue 18, p. 7756-7764, (2000)
(25) Alayoglu, S., Eichhorn, B.: Rh−Pt Bimetallic Catalysts: Synthesis, Characterization, and Catalysis of Core−Shell, Alloy, and Monometallic Nanoparticles, J. Am. Chem. Soc., Vol. 130, Issue 51, p. 17479-17486, (2008)
(26) Yamauchi, M.: Structural Control of Inorganic Nanoparticles for the Creation of Their Novel Functions, Journal of Surface Science Society of Japan, Vol. 38, No. 1, p. 24-29, (2017) (in Japanese)
(27) Hinokuma, S., Misumi, S., Yoshida, H., Machida, M.: Nanoparticle catalyst preparation using pulsed arc plasma deposition, Catal. Sci. Technol., Vol. 5, Issue 9, p. 4249-4257, (2015)

Author (organization or company)

Satoshi HIROSE(Innovative Research Excellence)、Hitoshi MIKAMI(Innovative Research Excellence)、Masafumi SAKOTA(Innovative Research Excellence)、Hiroki TAKEORI(Innovative Research Excellence)、Tatsuya OKAYAMA(Innovative Research Excellence)

We would like to get your opinion on this research paper. (This is only applicable to registered members.)

The readers of this research paper have also selected these research papers.

Material Database for Efficient Development Using Materials Informatics
Article of Honda R&D Technical Review Vol.32 No.2
Modeling and Utilizing Expert’s Knowledge, Experience, and Thinking in Automobile Development
Article of Honda R&D Technical Review Vol.32 No.2
Small Size Power Control Unit for 2020 Model Year FIT
Article of Honda R&D Technical Review Vol.32 No.2