| 引用本文格式: Gong An-Wen,Hu Meng-Han,Cao Yu,Liu Ying,Zeng Yong-Mou,Mo Han-Ning,Zhou Xiao-Long. First-principles study on the adsorption of H2 gas on the surface of Al single atom modified vacancy defect V2C (MXene) [J]. J. At. Mol. Phys., 2024, 41(3): 031002 (in Chinese) [龚安稳,胡梦晗,曹宇,刘莹,曾勇谋,莫瀚宁,周晓龙. 单原子Al修饰空位缺陷V2C（MXene）对H2气体表面吸附的第一性原理研究 [J]. 原子与分子物理学报, 2024, 41(3): 031002] |
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| 单原子Al修饰空位缺陷V2C（MXene）对H2气体表面吸附的第一性原理研究 |
| First-principles study on the adsorption of H2 gas on the surface of Al single atom modified vacancy defect V2C (MXene) |
| 摘要点击 124 全文点击 28 投稿时间：2022-09-04 修订日期：2022-09-22 |
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| DOI编号
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| 中文关键词
MXene V2C 空位缺陷 单原子Al 吸附 第一性原理 |
| 英文关键词
MXene V2C vacancy defects Al single atom adsorb First-principles |
| 基金项目
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| 中文摘要
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| 基于第一性原理计算方法，对含空位缺陷的V2C(MXene)在不同位点修饰单原子Al的相关性能进行系统研究.研究表明，几何优化后得到含空位缺陷的V2C稳定结构表面能为-3075.53J/m2，单原子Al修饰本征V2C单原子的吸附能为1.5511eV、单原子Al修饰空位缺陷V2C的吸附能为-2.0763eV，这表明含空位缺陷的V2C，由于单原子Al的修饰可以明显改善晶体结构稳定性.本文进一步从态密度、分波态密度、吸氢能力三个方面研究V2C相关性能.通过分析发现，各体系态密度和分波态密度均出现分波越过费米能级的现象，表现出较强的金属性；V2C吸附H2气体分子吸附能为-7.5867eV，而空位缺陷V2C和单原子Al修饰空位缺陷V2C两个体系对H2气体分子的吸附能仅为-0.9851eV、-2.7130eV，均未能进一步改善V2C对H2气体分子的吸附性能，这对于储氢材料研发提供了一定的理论指导. |
| 英文摘要
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| Based on the first principle calculation method, the relevant properties of V2C (MXene) containing vacancy defects modified with monoatomic Al at different sites were systematically studied. The results showed that after geometric optimization, the surface energy of stable V2C containing vacancy defects was -3075.53J/m2, the adsorption energy of monoatomic Al-modified intrinsic V2C monoatomic was 1.5511eV, and the adsorption energy of monoatomic Al-modified V2C containing vacancy defects was -2.0763eV, suggesting that the structural stability of V2C containing vacancy defects can be improved significantly due to the modification of monatomic Al. Further study on the density of states (DOS), partial density of states (PDOS) and hydrogen absorption capacity revealed that the DOS and PDOS of all systems crossed the Fermi level, presenting high metallicity. The adsorption energy of V2C for H2 gas molecules was -7.5867eV, while that of V2C containing vacancy defects and monatomic Al-modified V2C containing vacancy defects for H2 gas molecules was only -0.9851eV and -2.7130eV respectively, indicating that the adsorption performance of V2C for H2 gas molecules is not further improved. This study provides certain theoretical guidance for the research and development of hydrogen storage materials. |
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