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

doi:10.1007/s40195-018-0776-7

IMR OpenIR

	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
通讯作者	Wang, Hai-Tao(htwang@imr.ac.cn)
	2019-04-01
发表期刊	ACTA METALLURGICA SINICA-ENGLISH LETTERS
ISSN	1006-7191
卷号	32 期号:4 页码:461-470
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.
关键词	Density functional theory Surface characteristics Nickel Cr addition Atomistic simulation
资助者	National Key Research and Development Program of China
DOI	10.1007/s40195-018-0776-7
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2017YFB0702100]
WOS研究方向	Metallurgy & Metallurgical Engineering
WOS类目	Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000461434000006
出版者	CHINESE ACAD SCIENCES, INST METAL RESEARCH
引用统计	被引频次：14[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/132076
专题	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.