| Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation | |
| Sun, Xian-Feng1,2; Wang, Hai-Tao1; Han, En-Hou1 | |
| Corresponding Author | Wang, Hai-Tao(htwang@imr.ac.cn) |
| 2019-04-01 | |
| Source Publication | ACTA METALLURGICA SINICA-ENGLISH LETTERS
 |
| ISSN | 1006-7191 |
| Volume | 32Issue:4Pages:461-470 |
| Abstract | 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. |
| Keyword | Density functional theory Surface characteristics Nickel Cr addition Atomistic simulation |
| Funding Organization | National Key Research and Development Program of China |
| DOI | 10.1007/s40195-018-0776-7 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Key Research and Development Program of China[2017YFB0702100] |
| WOS Research Area | Metallurgy & Metallurgical Engineering |
| WOS Subject | Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000461434000006 |
| Publisher | CHINESE ACAD SCIENCES, INST METAL RESEARCH |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/132076 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Hai-Tao |
| Affiliation | 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 |
| 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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