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Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals
Liu, Tianhui; Fu, Bina1; Zhang, Dong H.1
Corresponding AuthorFu, Bina(bina@dicp.ac.cn) ; Zhang, Dong H.(zhangdh@dicp.ac.cn)
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2018-11-07
ISSN0021-9606
DOI10.1063/1.5053827
Volume149Issue:17Pages:8
Funding ProjectNational Natural Science Foundation of China[21703242] ; National Natural Science Foundation of China[21722307] ; National Natural Science Foundation of China[21673233] ; National Natural Science Foundation of China[21433009] ; National Natural Science Foundation of China[21688102] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB17000000] ; China Postdoctoral Science Foundation ; Chinese Academy of Sciences[2016LH00028] ; Chinese Academy of Sciences[2016M600219]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Chinese Academy of Sciences ; Chinese Academy of Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; CHEMICALLY ACCURATE SIMULATION ; MOLECULAR-BEAM EXPERIMENTS ; WAVE BASIS-SET ; VIBRATIONAL-EXCITATION ; MODE SPECIFICITY ; METAL-SURFACES ; TRANSLATIONAL ENERGY ; H-2 DISSOCIATION ; LATTICE MOTION
AbstractWe carried out six-dimensional quantum dynamics calculations for the dissociative chemisorption of HCl on a rigid Ag(111) surface, employing three potential energy surfaces (PESs) which were recently constructed using the neural network approach based on extensive density functional theory calculations with Perdew-Burke-Ernzerhof, Perdew-Wang91, and revised Perdew-Burke-Ernzerhof functionals, respectively. The vibrational excitation of HCl enhances the reactivity substantially, and the dissociation is most favored for HCl molecules colliding with rotation in a plane parallel to the Ag(111) surface (helicopter alignment). The influence of rotational excitation on the dissociation probability is much more complicated, with different trends at high and at low kinetic energies. The usage of three different PESs does not change the effects of vibrational excitation, rotational excitation, and rotational-alignment qualitatively, but it does change the magnitude of dissociation probabilities quantitatively due to the different barrier heights. Published by AIP Publishing.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Chinese Academy of Sciences ; Chinese Academy of Sciences
WOS IDWOS:000449558000039
PublisherAMER INST PHYSICS
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166733
Collection中国科学院大连化学物理研究所
Corresponding AuthorFu, Bina; Zhang, Dong H.
Affiliation1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Liu, Tianhui,Fu, Bina,Zhang, Dong H.. Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals[J]. JOURNAL OF CHEMICAL PHYSICS,2018,149(17):8.
APA Liu, Tianhui,Fu, Bina,&Zhang, Dong H..(2018).Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals.JOURNAL OF CHEMICAL PHYSICS,149(17),8.
MLA Liu, Tianhui,et al."Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals".JOURNAL OF CHEMICAL PHYSICS 149.17(2018):8.
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