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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

文献类型：期刊论文

作者Liu, Tianhui; Fu, Bina1; Zhang, Dong H.1
刊名JOURNAL OF CHEMICAL PHYSICS
出版日期2018-11-07
卷号149期号:17页码:8
ISSN号0021-9606
DOI10.1063/1.5053827
通讯作者Fu, Bina(bina@dicp.ac.cn) ; Zhang, Dong H.(zhangdh@dicp.ac.cn)
英文摘要We 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.
WOS关键词GENERALIZED GRADIENT APPROXIMATION ; CHEMICALLY ACCURATE SIMULATION ; MOLECULAR-BEAM EXPERIMENTS ; WAVE BASIS-SET ; VIBRATIONAL-EXCITATION ; MODE SPECIFICITY ; METAL-SURFACES ; TRANSLATIONAL ENERGY ; H-2 DISSOCIATION ; LATTICE MOTION
资助项目National 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]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000449558000039
出版者AMER INST PHYSICS
资助机构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 ; 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
源URL[http://cas-ir.dicp.ac.cn/handle/321008/166732]  
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Fu, Bina; Zhang, Dong H.
作者单位1.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
推荐引用方式
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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来源：大连化学物理研究所

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