Atomic Resonant Tunneling in the Surface Diffusion of H Atoms on Pt(111)

doi:10.1021/acs.jpcc.0c08906

HFCAS OpenIR

	Atomic Resonant Tunneling in the Surface Diffusion of H Atoms on Pt(111)
	Bi, Cheng 1,2; Yang, Yong1,2
	2021-01-14
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
通讯作者	Yang, Yong(yyanglab@issp.ac.cn)
摘要	The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed-phase materials as well as biological systems. In this work, based on the transfer matrix method and first-principles calculations, we study the dynamics of H atoms on a Pt(111) surface and numerically calculate the quantum probability of H transferring across the surface potential fields. Atomic resonant tunneling is demonstrated along a number of diffusion pathways. Owing to resonant tunneling, an anomalous rate of transfer is predicted for H diffusion along a certain path at low temperatures. The role of nuclear quantum effects on the surface reactions involving H is investigated, by analyzing the probabilities of barrier crossing. The effective barrier is significantly reduced due to quantum tunneling, and it decreases monotonically with temperature within a certain region. For barrier-crossing processes where the van't Hoff-Arrhenius type of relation applies, we show the existence of a nonzero low-temperature limit of rate constant, which indicates nontrivial activities of H-involved reactions at cryogenic conditions.
DOI	10.1021/acs.jpcc.0c08906
关键词[WOS]	MOLECULAR-DYNAMICS ; ADSORPTION ; HYDROGEN ; PROTON ; DELOCALIZATION ; TRANSMISSION ; SCATTERING ; WATER
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[11474285]
项目资助者	National Natural Science Foundation of China
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000611410300048
出版者	AMER CHEMICAL SOC
引用统计	被引频次：7[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/120644
专题	中国科学院合肥物质科学研究院
通讯作者	Yang, Yong
作者单位	1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Photovolta & Energy Conservat Mat, HFIPS, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Bi, Cheng,Yang, Yong. Atomic Resonant Tunneling in the Surface Diffusion of H Atoms on Pt(111)[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2021,125.
APA	Bi, Cheng,&Yang, Yong.(2021).Atomic Resonant Tunneling in the Surface Diffusion of H Atoms on Pt(111).JOURNAL OF PHYSICAL CHEMISTRY C,125.
MLA	Bi, Cheng,et al."Atomic Resonant Tunneling in the Surface Diffusion of H Atoms on Pt(111)".JOURNAL OF PHYSICAL CHEMISTRY C 125(2021).