DICP OpenIR
Towards unifying the concepts of catalysis in confined space
Guo, Chenxi2; Xiao, Jianping1,2
Corresponding AuthorXiao, Jianping(xiao@dicp.ac.cn)
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
2019-04-15
ISSN0927-0256
DOI10.1016/j.commatsci.2019.01.039
Volume161Pages:58-63
Funding ProjectWestlake 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]
Funding OrganizationWestlake 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
WOS SubjectMaterials Science, Multidisciplinary
WOS Research AreaMaterials Science
WOS KeywordCARBON NANOTUBES ; THEORETICAL INSIGHTS ; OXYGEN-REDUCTION ; RATIONAL DESIGN ; CO METHANATION ; SILICATE ; IRON ; SELECTIVITY ; CATIONS ; ANIONS
AbstractIn 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.
Language英语
Funding OrganizationWestlake 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
WOS IDWOS:000462165100008
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165729
Collection中国科学院大连化学物理研究所
Corresponding AuthorXiao, Jianping
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Westlake Univ, Sch Sci, Inst Nat Sci, Westlake Inst Adv Study, Hangzhou 310024, Zhejiang, Peoples R China
Recommended Citation
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.
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