| First Principle Study on the Influence Mechanism of Impurity Gas O2 on the Adsorption Properties of Alloy ZrCo北大核心CSCD |
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| 引用本文： | 赵世祥,曾祥国,王云天,严义刚. First Principle Study on the Influence Mechanism of Impurity Gas O2 on the Adsorption Properties of Alloy ZrCo北大核心CSCD[J]. 应用数学和力学, 2023, 44(2): 152-159. DOI: 10.21656/1000-0887.430299 |
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| 作者姓名： | 赵世祥 曾祥国 王云天 严义刚 |
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| 作者单位： | 1.四川大学 建筑与环境学院 深地科学与工程教育部重点实验室，成都 610065 |
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| 基金项目： | 国家自然科学基金委员会-中国工程物理研究院联合重点基金(U2130208) |
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| 摘 要： | The adsorption behavior of impurity gases on the surface of alloy ZrCo has an important influence on its hydrogen storage performance. The adsorption behavior of O2 on the ZrCo(110) surface was investigated with the first principles based on the pseudopotential plane wave method. The results of adsorption energy and charge analysis show that, the most stable geometry configuration was B3 (the Zr—Co bridge site) where the adsorption energy was –8.124 eV. The analysis of the density of states and the differential charge density show that, the adsorption behavior of O2 on the ZrCo(110) surface is a strong chemical adsorption, where the oxygen-oxygen bond breaks. The essence of bonding between atom O and the ZrCo(110) surface atom is that the electron orbit of atom O overlaps with the electron orbit of the surface atom, i.e. the 2s and 2p orbital electrons of atom O overlapped with the 4p and 4d orbital electrons of atom Zr and the 3d orbital electrons of atom Co on the surface. The research results make senses in revealing the poisoning mechanism of alloy ZrCo in impurity gases. © 2023 Editorial Office of Applied Mathematics and Mechanics. All rights reserved.
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| 关 键 词： | ZrCo合金 杂质气体O2 吸附性能 影响机理 第一性原理 |
| 收稿时间： | 2022-09-29 |
First Principle Study on the Influence Mechanism of Impurity Gas O2 on the Adsorption Properties of Alloy ZrCo |
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| Zhao S.,Zeng X.,Wang Y.,Yan Y.. First Principle Study on the Influence Mechanism of Impurity Gas O2 on the Adsorption Properties of Alloy ZrCo[J]. Applied Mathematics and Mechanics, 2023, 44(2): 152-159. DOI: 10.21656/1000-0887.430299 |
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| Authors: | Zhao S. Zeng X. Wang Y. Yan Y. |
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| Affiliation: | 1.Key Laboratory of Deep Earth Science and Engineering, Ministry of Education, College of Architecture & Environment, Sichuan University, Chengdu 610065, P.R.China2.School of Urban Construction, Chengdu Polytechnic, Chengdu 610041, P.R.China3.Institute of New Energy and Low-Carbon Technology, Sichuan University, Chengdu 610065, P.R.China |
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| Abstract: | The adsorption behavior of impurity gases on the surface of alloy ZrCo has an important influence on its hydrogen storage performance. The adsorption behavior of O2 on the ZrCo(110) surface was investigated with the first principles based on the pseudopotential plane wave method. The results of adsorption energy and charge analysis show that, the most stable geometry configuration was B3 (the Zr—Co bridge site) where the adsorption energy was –8.124 eV. The analysis of the density of states and the differential charge density show that, the adsorption behavior of O2 on the ZrCo(110) surface is a strong chemical adsorption, where the oxygen-oxygen bond breaks. The essence of bonding between atom O and the ZrCo(110) surface atom is that the electron orbit of atom O overlaps with the electron orbit of the surface atom, i.e. the 2s and 2p orbital electrons of atom O overlapped with the 4p and 4d orbital electrons of atom Zr and the 3d orbital electrons of atom Co on the surface. The research results make senses in revealing the poisoning mechanism of alloy ZrCo in impurity gases. |
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| Keywords: | adsorption property alloy ZrCo first principle impurity gas O[!sub]2[!/sub influence mechanism |
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