Peripheral Coordination-Dependent Descriptor for Selective Interactions between Near-Frontier Molecular Orbitals and Single-Atom Catalysts

作     者：Bingqing Ge Fenfei Wei Qiang Wan Hongwei Zhang Pei Yuan Sen Lin 

作者机构：State Key Laboratory of Photocatalysis on Energy and EnvironmentCollege of Chemistry and National Engineering Research Center of Chemical Fertilizer CatalystCollege of Chemical EngineeringFuzhou UniversityFuzhou 350002China State Key Laboratory of Photocatalysis on Energy and EnvironmentCollege of ChemistryFuzhou UniversityFuzhou 350002China National Engineering Research Center of Chemical Fertilizer CatalystCollege of Chemical EngineeringFuzhou UniversityFuzhou 350002China 

出 版 物：《Precision Chemistry》 (精准化学（英文）)

年 卷 期：2023年第1卷第7期

页      面：429-436页

学科分类：081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：funded by National Natural Science Foundation of China(21973013 and 22072118) National Natural Science Foundation of Fujian Province,China(2020J02025) the Chuying Program for the Top Young Talents of Fujian Province 

主　　题：selectivity adsorption coordination environment DFT descriptor 

摘      要：Selective adsorption of α,β-unsaturated aldehydes(α,β-UALs)is a prerequisite for the hydrogenation of α,β-UALs to high-value unsaturated alcohols,but a quantitative description of the interactions between the C=C/C=O bond of α,β-UALs and the catalysts is still ***,based on comprehensive density functional theory calculations,we developed a descriptor that combines the near-frontier molecular orbitals of the C=C/C=O bonds of α,β-UALs with the fundamental physical properties of single-atom catalysts(SACs)and considers the inner/outer coordination *** of the parameters used in this descriptor are easily accessible and interpretable,enabling an efficient assessment of the selectivity of SACs for the C=C/C=O bonds ofα,β-UALs.