Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation
文献类型：期刊论文
| 作者 | Sun, Xian-Feng1,2; Wang, Hai-Tao1; Han, En-Hou1 |
| 刊名 | ACTA METALLURGICA SINICA-ENGLISH LETTERS
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000461434000006 |
| 出版者 | CHINESE ACAD SCIENCES, INST METAL RESEARCH |
| 资助机构 | National Key Research and Development Program of China |
| 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. |
入库方式： OAI收割
来源：金属研究所
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