First-principle calculation of hydrogen adsorption on the surface of Ni3Al (110)
文献类型：期刊论文
| 作者 | Li,Fu1; Du,Xiaoming1; Liu,Jide2 |
| 刊名 | Journal of Physics: Conference Series
 |
| 出版日期 | 2023-07-01 |
| 卷号 | 2541期号:1 |
| ISSN号 | 1742-6588 |
| DOI | 10.1088/1742-6596/2541/1/012011 |
| 英文摘要 | Abstract Nickel-based superalloy has good mechanical properties and corrosion resistance, and is widely used in the oil and natural gas industry. However, hydrogen brittle is a serious problem that the application of nickel-based superalloy must face. In this study, the first principle calculation method based on density functional theory was used to calculate the adsorption energy of the molecules of hydrogen and hydrogen atoms on the Ni3Al (110) surface. The calculated results show that the adsorption of hydrogen molecules on the surface of Ni3Al (110) is physical adsorption. The preferential adsorption site of hydrogen molecules is at the top site of Ni atoms, and Ni can promote the dissociation of hydrogen molecules. Hydrogen atoms tend to adsorb in the bridge, and the Ni-Ni bridge site is the preferential adsorption site. |
| 语种 | 英语 |
| WOS记录号 | IOP:JPCS_2541_1_012011 |
| 出版者 | IOP Publishing |
| 源URL | [http://ir.imr.ac.cn/handle/321006/177114]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 作者单位 | 1.School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159, China 2.Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016, China |
| 推荐引用方式 GB/T 7714 | Li,Fu,Du,Xiaoming,Liu,Jide. First-principle calculation of hydrogen adsorption on the surface of Ni3Al (110)[J]. Journal of Physics: Conference Series,2023,2541(1). |
| APA | Li,Fu,Du,Xiaoming,&Liu,Jide.(2023).First-principle calculation of hydrogen adsorption on the surface of Ni3Al (110).Journal of Physics: Conference Series,2541(1). |
| MLA | Li,Fu,et al."First-principle calculation of hydrogen adsorption on the surface of Ni3Al (110)".Journal of Physics: Conference Series 2541.1(2023). |
入库方式： OAI收割
来源：金属研究所
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