Influence of surface strain on activity and selectivity of Pd-based catalysts for the hydrogenation of acetylene: A DFT study

doi:10.1016/S1872-2067(18)63081-5

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	Influence of surface strain on activity and selectivity of Pd-based catalysts for the hydrogenation of acetylene: A DFT study
	Wang, Ping; Yang, Bo
	2018-09
发表期刊	催化学报 (IF:15.7[JCR-2023],11.5[5-Year])
ISSN	0253-9837
卷号	39 期号:9 页码:1493-1499
发表状态	已发表
DOI	10.1016/S1872-2067(18)63081-5
摘要	The effects of surface strain and subsurface promoters, which are both important factors in heterogeneous catalysis, on catalytic selectivity and activity of Pd are examined in this study by considering the selective hydrogenation of acetylene as an example. Combined density functional theory calculations and microkinetic modeling reveal that the selectivity and activity of the Pd catalyst for acetylene hydrogenation can both be substantially influenced by the effects of Pd lattice strain variation and subsurface carbon species formation on the adsorption properties of the reactants and products. It is found that the adsorption energies of the reactants and products are, in general, linearly scaled with the lattice strain for both pristine and subsurface carbon atom-modified Pd(111) surfaces, except for the adsorption of C2H2 over Pd(111)-C. The activity for ethylene formation typically corresponds to the region of strong reactants adsorption in the volcano curve; such an effect of lattice strain and the presence of subsurface promoters can improve the activity of the catalyst through the weakening of the adsorption of reactants. The activity and selectivity for Pd(111)-C are always higher than those for the pristine Pd(111) surfaces with respect to ethylene formation. Based on the results obtained, Pd-based catalysts with shrinking lattice constants are suggested as good candidates for the selective hydrogenation of acetylene. A similar approach can be used to facilitate the future design of novel heterogeneous catalysts. (C) 2018, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
关键词	Surface strain Pd Acetylene hydrogenation Selectivity Activity Subsurface Density functional theory Microkinetic modelling
收录类别	SCI ; SCIE ; 北大核心 ; CSCD ; EI
语种	英语
资助项目	Shanghai Young Eastern Scholar Program[QD2016049]
WOS研究方向	Chemistry ; Engineering
WOS类目	Chemistry, Applied ; Chemistry, Physical ; Engineering, Chemical
WOS记录号	WOS:000443531000007
CSCD记录号	CSCD:6305255
出版者	SCIENCE PRESS
EI入藏号	20183005599363
EI主题词	Acetylene ; Adsorption ; Carbon ; Catalysis ; Catalyst activity ; Density functional theory ; Design for testability ; Ethylene ; Hydrogenation ; Lattice constants ; Lattice theory ; Lighting ; Palladium ; Palladium compounds ; Thermodynamic properties
EI分类号	Precious Metals:547.1 ; Thermodynamics:641.1 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Chemical Products Generally:804 ; Organic Compounds:804.1 ; Probability Theory:922.1 ; Mathematical Statistics:922.2 ; Crystal Lattice:933.1.1
WOS关键词	DENSITY-FUNCTIONAL THEORY ; HORIUTI-POLANYI MECHANISM ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; ETHENE-RICH STREAMS ; HETEROGENEOUS CATALYSIS ; PALLADIUM CATALYSTS ; OXYGEN REDUCTION ; LATTICE-STRAIN
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/27701
专题	图书信息中心物质科学与技术学院_PI研究组_杨波组
通讯作者	Yang, Bo
作者单位	ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Wang, Ping,Yang, Bo. Influence of surface strain on activity and selectivity of Pd-based catalysts for the hydrogenation of acetylene: A DFT study[J]. 催化学报,2018,39(9):1493-1499.
APA	Wang, Ping,&Yang, Bo.(2018).Influence of surface strain on activity and selectivity of Pd-based catalysts for the hydrogenation of acetylene: A DFT study.催化学报,39(9),1493-1499.
MLA	Wang, Ping,et al."Influence of surface strain on activity and selectivity of Pd-based catalysts for the hydrogenation of acetylene: A DFT study".催化学报 39.9(2018):1493-1499.