Towards unifying the concepts of catalysis in confined space

doi:10.1016/j.commatsci.2019.01.039

	Towards unifying the concepts of catalysis in confined space
	Guo, Chenxi 1; Xiao, Jianping 1,2
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2019-04-15
卷号	161 页码:58-63
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2019.01.039
通讯作者	Xiao, Jianping(xiao@dicp.ac.cn)
英文摘要	In this article, we reviewed the progress of theoretical and computational studies for confined catalysis in one-dimensional and two-dimensional systems. It was found that the chemical potential of reaction species was usually enhanced in confined space, validated in heterogeneous catalysis and electrocatalysis. Tunable chemical potential of reaction species in confined nanoscale reactors is recognized as a feasible avenue to establish exceptional activity and selectivity of catalytic reactions. A key concept, namely, "confinement energy", has been defined based on our density functional theory calculations, which is able to unify a number of experimental and computational results. In addition, the concept of "confinement energy" has been able to successfully predict new experimental phenomena.
资助项目	Westlake Education Foundation, Supercomputing Systems in the Information Technology Center of Westlake University ; National Natural Science Foundation of China[21802124] ; National Natural Science Foundation of China[91845103]
WOS关键词	CARBON NANOTUBES ; THEORETICAL INSIGHTS ; OXYGEN-REDUCTION ; RATIONAL DESIGN ; CO METHANATION ; SILICATE ; IRON ; SELECTIVITY ; CATIONS ; ANIONS
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000462165100008
资助机构	Westlake Education Foundation, Supercomputing Systems in the Information Technology Center of Westlake University ; Westlake Education Foundation, Supercomputing Systems in the Information Technology Center of Westlake University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Westlake Education Foundation, Supercomputing Systems in the Information Technology Center of Westlake University ; Westlake Education Foundation, Supercomputing Systems in the Information Technology Center of Westlake University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Westlake Education Foundation, Supercomputing Systems in the Information Technology Center of Westlake University ; Westlake Education Foundation, Supercomputing Systems in the Information Technology Center of Westlake University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Westlake Education Foundation, Supercomputing Systems in the Information Technology Center of Westlake University ; Westlake Education Foundation, Supercomputing Systems in the Information Technology Center of Westlake University ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/165728]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Xiao, Jianping
作者单位	1.Westlake Univ, Sch Sci, Inst Nat Sci, Westlake Inst Adv Study, Hangzhou 310024, Zhejiang, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Guo, Chenxi,Xiao, Jianping. Towards unifying the concepts of catalysis in confined space[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,161:58-63.
APA	Guo, Chenxi,&Xiao, Jianping.(2019).Towards unifying the concepts of catalysis in confined space.COMPUTATIONAL MATERIALS SCIENCE,161,58-63.
MLA	Guo, Chenxi,et al."Towards unifying the concepts of catalysis in confined space".COMPUTATIONAL MATERIALS SCIENCE 161(2019):58-63.