First-principle calculation of hydrogen adsorption on the surface of Ni3Al (110)

doi:10.1088/1742-6596/2541/1/012011

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	First-principle calculation of hydrogen adsorption on the surface of Ni3Al (110)
	Li,Fu 1; Du,Xiaoming 1; Liu,Jide 2
	2023-07-01
发表期刊	Journal of Physics: Conference Series
ISSN	1742-6588
卷号	2541 期号:1
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.
DOI	10.1088/1742-6596/2541/1/012011
语种	英语
WOS记录号	IOP:JPCS_2541_1_012011
出版者	IOP Publishing
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/177115
专题	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).