Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation

doi:10.1007/s40195-018-0776-7

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	Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation
	Sun, Xian-Feng 1,2; Wang, Hai-Tao 1; Han, En-Hou 1
刊名	ACTA METALLURGICA SINICA-ENGLISH LETTERS
	2019-04-01
卷号	32 期号:4 页码:461-470
关键词	Density functional theory Surface characteristics Nickel Cr addition Atomistic simulation
ISSN号	1006-7191
DOI	10.1007/s40195-018-0776-7
通讯作者	Wang, Hai-Tao(htwang@imr.ac.cn)
英文摘要	The influence of Cr doping on the surface characteristics of Ni metal, including the surface energy, work function, adsorption and dissociation, has been investigated by means of first-principles calculation based on density functional theory. The results reveal that with the increase in Cr doping amount, the surface energies for all (111), (110) and (100) surfaces increase, whereas the work functions of (111) and (100) surfaces decrease followed by an increase and that of (110) surface has been decreasing. On the typical Ni(111) and Ni-Cr(111) surfaces, the adsorption energies follow the sequence O>OH>H>H2O, and the doping of Cr increases the chemical activity of surfaces leading to the improvement of adsorption energies. The H2O dissociating to OH and H is easier than the subsequent OH dissociating to O and H. The addition of Cr into Ni surface decreases the energy barriers and significantly increases the reaction rate constants.
资助项目	National Key Research and Development Program of China[2017YFB0702100]
WOS研究方向	Metallurgy & Metallurgical Engineering
语种	英语
出版者	CHINESE ACAD SCIENCES, INST METAL RESEARCH
WOS记录号	WOS:000461434000006
资助机构	National Key Research and Development Program of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/132074]
专题	金属研究所_中国科学院金属研究所
通讯作者	Wang, Hai-Tao
作者单位	1.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Sun, Xian-Feng,Wang, Hai-Tao,Han, En-Hou. Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation[J]. ACTA METALLURGICA SINICA-ENGLISH LETTERS,2019,32(4):461-470.
APA	Sun, Xian-Feng,Wang, Hai-Tao,&Han, En-Hou.(2019).Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation.ACTA METALLURGICA SINICA-ENGLISH LETTERS,32(4),461-470.
MLA	Sun, Xian-Feng,et al."Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation".ACTA METALLURGICA SINICA-ENGLISH LETTERS 32.4(2019):461-470.