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

作     者：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 

作者机构：Computational Science Research CenterKorea Institute of Science and TechnologySeoulRepublic of Korea Department of Energy Resources EngineeringPukyong National UniversityBusanRepublic of Korea Materials Architecturing Research CenterKorea Institute of Science and TechnologySeoulRepublic of Korea Department of Chemical and Biological EngineeringKorea UniversitySeoulRepublic of Korea Department of Nanomaterials Science and EngineeringKorea University of Science and TechnologyDaejeonRepublic of Korea Advanced Analysis CenterKorea Institute of Science and TechnologySeoulRepublic of Korea 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2021年第7卷第1期

页      面：1232-1241页

核心收录：

学科分类：081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：This work was supported by Creative Materials Discovery Program through the National Research Foundation of Korea(NRF-2016M3D1A1021141) We acknowledge the financial supports of the Korea Institute of Science and Technology(Grant no.2E30460) 

主　　题：synthesis catalyst bimetallic 

摘      要：To accelerate the discovery of materials through computations and experiments,a well-established protocol closely bridging these methods is *** 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 *** first-principles calculations,we screened 4350 bimetallic alloy structures and proposed eight candidates expected to have catalytic performance comparable to that of *** experiments demonstrate that four bimetallic catalysts indeed exhibit catalytic properties comparable to those of ***,we discover a bimetallic(Ni-Pt)catalyst that has not yet been reported for H_(2)O_(2) direct *** particular,Ni_(61)Pt_(39) outperforms the prototypical Pd catalyst for the chemical reaction and exhibits a 9.5-fold enhancement in cost-normalized *** protocol provides an opportunity for the catalyst discovery for the replacement or reduction in the use of the platinum-group metals.