High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts

Abstract To accelerate the discovery of materials through computations and experiments, a well-established protocol closely bridging these methods is required. We introduce a high-throughput screening protocol for the discovery of bimetallic catalysts that replace palladium (Pd), where the similarit...

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Autores principales:	Byung Chul Yeo, Hyunji Nam, Hyobin Nam, Min-Cheol Kim, Hong Woo Lee, Sung-Chul Kim, Sung Ok Won, Donghun Kim, Kwan-Young Lee, Seung Yong Lee, Sang Soo Han
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/0d9c5883e44b49e985181a3facec32b0
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spelling	oai:doaj.org-article:0d9c5883e44b49e985181a3facec32b02021-12-02T18:51:46ZHigh-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts10.1038/s41524-021-00605-62057-3960https://doaj.org/article/0d9c5883e44b49e985181a3facec32b02021-08-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00605-6https://doaj.org/toc/2057-3960Abstract To accelerate the discovery of materials through computations and experiments, a well-established protocol closely bridging these methods is required. We introduce a high-throughput screening protocol for the discovery of bimetallic catalysts that replace palladium (Pd), where the similarities in the electronic density of states patterns were employed as a screening descriptor. Using first-principles calculations, we screened 4350 bimetallic alloy structures and proposed eight candidates expected to have catalytic performance comparable to that of Pd. Our experiments demonstrate that four bimetallic catalysts indeed exhibit catalytic properties comparable to those of Pd. Moreover, we discover a bimetallic (Ni-Pt) catalyst that has not yet been reported for H2O2 direct synthesis. In particular, Ni61Pt39 outperforms the prototypical Pd catalyst for the chemical reaction and exhibits a 9.5-fold enhancement in cost-normalized productivity. This protocol provides an opportunity for the catalyst discovery for the replacement or reduction in the use of the platinum-group metals.Byung Chul YeoHyunji NamHyobin NamMin-Cheol KimHong Woo LeeSung-Chul KimSung Ok WonDonghun KimKwan-Young LeeSeung Yong LeeSang Soo HanNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Byung Chul Yeo Hyunji Nam Hyobin Nam Min-Cheol Kim Hong Woo Lee Sung-Chul Kim Sung Ok Won Donghun Kim Kwan-Young Lee Seung Yong Lee Sang Soo Han High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts
description	Abstract To accelerate the discovery of materials through computations and experiments, a well-established protocol closely bridging these methods is required. We introduce a high-throughput screening protocol for the discovery of bimetallic catalysts that replace palladium (Pd), where the similarities in the electronic density of states patterns were employed as a screening descriptor. Using first-principles calculations, we screened 4350 bimetallic alloy structures and proposed eight candidates expected to have catalytic performance comparable to that of Pd. Our experiments demonstrate that four bimetallic catalysts indeed exhibit catalytic properties comparable to those of Pd. Moreover, we discover a bimetallic (Ni-Pt) catalyst that has not yet been reported for H2O2 direct synthesis. In particular, Ni61Pt39 outperforms the prototypical Pd catalyst for the chemical reaction and exhibits a 9.5-fold enhancement in cost-normalized productivity. This protocol provides an opportunity for the catalyst discovery for the replacement or reduction in the use of the platinum-group metals.
format	article
author	Byung Chul Yeo Hyunji Nam Hyobin Nam Min-Cheol Kim Hong Woo Lee Sung-Chul Kim Sung Ok Won Donghun Kim Kwan-Young Lee Seung Yong Lee Sang Soo Han
author_facet	Byung Chul Yeo Hyunji Nam Hyobin Nam Min-Cheol Kim Hong Woo Lee Sung-Chul Kim Sung Ok Won Donghun Kim Kwan-Young Lee Seung Yong Lee Sang Soo Han
author_sort	Byung Chul Yeo
title	High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts
title_short	High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts
title_full	High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts
title_fullStr	High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts
title_full_unstemmed	High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts
title_sort	high-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0d9c5883e44b49e985181a3facec32b0
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High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts

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