Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface

doi:10.1016/j.ijhydene.2021.10.116

	Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface
	Long, Qian 2; Guo, Chunsheng 2; Xin, Xiaojun 2; Ding, Rui 3; Luo, Laima 1; Zhang, Xin 2; Li, Heng 2; Cui, Zilin 2; Xu, Yuhong 2; Tang, Changjian 4
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2022-01-05
卷号	47
关键词	W dopedAl(2)O(3) H-2 dissociation Hydrogen adsorption Hydrogen diffusion Hydrogen permeation barrier
ISSN号	0360-3199
DOI	10.1016/j.ijhydene.2021.10.116
通讯作者	Guo, Chunsheng(csguo@swjtu.edu.cn) ; Xu, Yuhong(xuyuhong@swjtu.edu.cn)
英文摘要	In view of the wide use of tungsten in fusion experimental devices and the importance of hydrogen isotopes permeation, here we studied the adsorption, dissociation, diffusion and invasion behavior of hydrogen on W doped a-Al2O3 (0001) surface. Based on the firstprinciple approaches, we found the W substitution for a top surface Al atom is the most energetically favorable. H2 molecule prefers to be adsorbed on the surface W and spontaneously dissociates into two H anions. Near the W defects, H atoms favor to be adsorbed at the W and Al sites rather than O sites on the surface, and within the subsurface layer H can only bond to W stably. As a result, H migration to subsurface should occur around W with an energy barrier as large as 4.22 eV which is much larger than the 1.91 eV around the O atom on undoped a-Al2O3 (0001) surface. These findings suggest that W surface doping is beneficial to a-Al2O3 as tritium permeation barrier. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
资助项目	National Natural Science Foundation of China[11820101004] ; National Natural Science Foundation of China[12022511] ; Advanced Foreign Exper Introduction Program[G20200023025]
WOS关键词	TRITIUM PERMEATION BARRIERS ; INITIO MOLECULAR-DYNAMICS ; ALUMINIDE COATINGS ; HYDROGEN ; ALPHA-AL2O3 ; ADSORPTION ; DIFFUSION ; PROGRESS ; STEELS
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000736924900005
资助机构	National Natural Science Foundation of China ; Advanced Foreign Exper Introduction Program
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/127167]
专题	中国科学院合肥物质科学研究院
通讯作者	Guo, Chunsheng; Xu, Yuhong
作者单位	1.Hefei Univ Technol, Sch Mat Sci & Engn, Hefei 230009, Anhui, Peoples R China 2.Southwest Jiaotong Univ, Sch Phys Sci & Technol, Inst Fus Sci, Chengdu 610031, Sichuan, Peoples R China 3.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China 4.Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610041, Peoples R China
推荐引用方式 GB/T 7714	Long, Qian,Guo, Chunsheng,Xin, Xiaojun,et al. Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2022,47.
APA	Long, Qian.,Guo, Chunsheng.,Xin, Xiaojun.,Ding, Rui.,Luo, Laima.,...&Tang, Changjian.(2022).Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,47.
MLA	Long, Qian,et al."Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 47(2022).