Activated dissociation of H<sub>2</sub> on the Cu(001) surface: The role of quantum tunneling

doi:10.1088/1674-1056/acd2b3

	Activated dissociation of H₂ on the Cu(001) surface: The role of quantum tunneling
	Yu, Xiaofan 1,2; Tong, Yangwu 1,2; Yang, Yong 1,2
刊名	CHINESE PHYSICS B
	2023-09-01
卷号	32
关键词	H-2 Cu(001) dissociation quantum tunneling density functional theory (DFT) transfer matrix method
ISSN号	1674-1056
DOI	10.1088/1674-1056/acd2b3
通讯作者	Yang, Yong(yyanglab@issp.ac.cn)
英文摘要	The activation and dissociation of hydrogen molecules (H-2) on the Cu(001) surface are studied theoretically. Using first-principles calculations, the activation barrier for the dissociation of H-2 on Cu(001) is determined to be similar to 0.59 eV in height. It is found that the electron transfer from the copper substrate to H-2 plays a key role in the activation and breaking of the H-H bond, and the formation of the Cu-H bonds. Two stationary states are identified at around the critical height of bond breaking, corresponding to the molecular and the dissociative states, respectively. Using the transfer matrix method, we also investigate the role of quantum tunneling in the dissociation process along the minimum energy pathway (MEP), which is found to be significant at or below room temperature. At a given temperature, the tunneling contributions due to the translational and the vibrational motions of H-2 are quantified for the dissociation process. Within a wide range of temperature, the effects of quantum tunneling on the effective barriers of dissociation and the rate constants are observed. The deduced energetic parameters associated with the thermal equilibrium and non-equilibrium (molecular beam) conditions are comparable to experimental data. In the low-temperature region, the crossover from classical to quantum regime is identified.
资助项目	Project supported by the National Natural Science Foundation of China (Grant Nos. 11474285 and 12074382). We are grateful to the staffs at the Hefei Branch of Supercomputing Center of Chinese Academy of Sciences, and the Hefei Advanced Computing Center for[11474285] ; Project supported by the National Natural Science Foundation of China (Grant Nos. 11474285 and 12074382). We are grateful to the staffs at the Hefei Branch of Supercomputing Center of Chinese Academy of Sciences, and the Hefei Advanced Computing Center for[12074382] ; National Natural Science Foundation of China
WOS关键词	POTENTIAL-ENERGY SURFACE ; MOLECULAR-BEAM ; ADSORPTION ; HYDROGEN ; DYNAMICS ; CHEMISORPTION ; DESORPTION ; SCATTERING ; DIFFUSION ; SYSTEMS
WOS研究方向	Physics
语种	英语
出版者	IOP Publishing Ltd
WOS记录号	WOS:001076834000001
资助机构	Project supported by the National Natural Science Foundation of China (Grant Nos. 11474285 and 12074382). We are grateful to the staffs at the Hefei Branch of Supercomputing Center of Chinese Academy of Sciences, and the Hefei Advanced Computing Center for ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/132613]
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.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, HFIPS, Key Lab Photovolta & Energy Conservat Mat, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Yu, Xiaofan,Tong, Yangwu,Yang, Yong. Activated dissociation of H₂ on the Cu(001) surface: The role of quantum tunneling[J]. CHINESE PHYSICS B,2023,32.
APA	Yu, Xiaofan,Tong, Yangwu,&Yang, Yong.(2023).Activated dissociation of H₂ on the Cu(001) surface: The role of quantum tunneling.CHINESE PHYSICS B,32.
MLA	Yu, Xiaofan,et al."Activated dissociation of H₂ on the Cu(001) surface: The role of quantum tunneling".CHINESE PHYSICS B 32(2023).