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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


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.


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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)

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