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Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation
Sun, Xian-Feng; Wang, Hai-Tao; Han, En-Hou
2019-04-01
Source PublicationACTA METALLURGICA SINICA-ENGLISH LETTERS
ISSN1006-7191
Volume32Issue:4Pages:461-470
AbstractThe 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.
KeywordDensity functional theory Surface characteristics Nickel Cr addition Atomistic simulation
Indexed BySCI
Language英语
WOS IDWOS:000461434000006
PublisherCHINESE ACAD SCIENCES, INST METAL RESEARCH
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81225
Collection中国科学院金属研究所
Recommended Citation
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.
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