Rational design of graphyne-based dual-atom site catalysts for CO oxidation
作者机构：Department of ChemistryBeijing Key Laboratory for Optical Materials and Photonic DevicesCapital Normal UniversityBeijing 100048China Linyi Vocational University of Science and Technology(Linyi Institute of Industrial Technology)Linyi 276000China Dassault Systemes(Shanghai)Information Technology Co.Ltd.Shanghai 200120China Institute of Analysis and TestingBeijing Academy of Science and Technology(Beijing Center for Physical and Chemical Analysis)Beijing 100094China TianHe Supercomputing Center of HuaihaiLinyi 276000China
出 版 物：《Nano Research》 (纳米研究（英文版）)
年 卷 期：2023年第16卷第1期
页 面：343-351页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
基 金：This work was supported by the National Natural Science Foundation of China(Nos.22101029 and 21703219) Beijing Municipal Natural Science Foundation(No.2222006) Beijing Municipal Financial Project BJAST Scholar Programs B(No.BS202001) Beijing Municipal Financial Project BJAST Young Scholar Programs B(No.YS202202)
主 题：density functional theory calculations CO oxidation single-atom catalyst graphyne dual-atom site catalyst
摘 要：There are increasing concerns about the environmental impact of rising atmospheric carbon monoxide concentrations,thus it is necessary to develop new catalysts for efficient CO *** on first-principles calculations,the potential ofγ-graphyne(GY)as substrate for metals in the 4th and 5th periods under single-atom and dual-atoms concentration modes has been systematically *** was found that single-atom Co,Ir,Rh,and Ru could effectively oxidate CO molecules,especially for single ***,proper atoms concentration could boost the CO oxidation activity by supplying more reaction centers,such as Rh^(2)/*** was determined that two Rh atoms in Rh^(2)/GY act different roles in the catalytic reaction:one structural and another *** tests suggest that substituting the structural Rh atom in the center of acetylenic ring by Co or Cu atom is a possible way to maintain the reaction performance while reducing the noble metal *** systemic investigation will help in understanding the fundamental reaction mechanisms on GY-based *** emphasize that properly exposed frontier orbital of functional metal atom is crucial in adsorption configuration as well as entire catalytic *** study constructs a workflow and provides valuable information for rational design of CO oxidation catalysts.
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