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题名: HCl dissociating on a rigid Au(111) surface: A six-dimensional quantum mechanical study on a new potential energy surface based on the RPBE functional
作者: Liu, Tianhui;  Fu, Bina1;  Zhang, Dong H.1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2017-04-28
DOI: 10.1063/1.4982051
卷: 146, 期:16
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The dissociative chemisorption of HCl on the Au(111) surface has recently been an interesting and important subject, regarding the discrepancy between the theoretical dissociation probabilities and the experimental sticking probabilities. We here constructed an accurate full-dimensional (sixdimensional (6D)) potential energy surface (PES) based on the density functional theory (DFT) with the revised Perdew-Burke-Ernzerhof (RPBE) functional, and performed 6D quantum mechanical (QM) calculations for HCl dissociating on a rigid Au(111) surface. The effects of vibrational excitations, rotational orientations, and site-averaging approximation on the present RPBE PES are investigated. Due to the much higher barrier height obtained on the RPBE PES than on the PW91 PES, the agreement between the present theoretical and experimental results is greatly improved. In particular, at the very low kinetic energy, the QM-RPBE dissociation probability agrees well with the experimental data. However, the computed QM-RPBE reaction probabilities are still markedly different from the experimental values at most of the energy regions. In addition, the QM-RPBE results achieve good agreement with the recent ab initio molecular dynamics calculations based on the RPBE functional at high kinetic energies. Published by AIP Publishing.
关键词[WOS]: GENERALIZED GRADIENT APPROXIMATION ;  CHEMICALLY ACCURATE SIMULATION ;  AUGMENTED-WAVE METHOD ;  VIBRATIONAL-EXCITATION ;  METAL-SURFACES ;  DYNAMICS CALCULATIONS ;  TRANSLATIONAL ENERGY ;  REACTIVE SCATTERING ;  H-2 DISSOCIATION ;  MODE SPECIFICITY
语种: 英语
WOS记录号: WOS:000400625000026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/151995
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Tianhui,Fu, Bina,Zhang, Dong H.. HCl dissociating on a rigid Au(111) surface: A six-dimensional quantum mechanical study on a new potential energy surface based on the RPBE functional[J]. JOURNAL OF CHEMICAL PHYSICS,2017,146(16).
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