原子与分子物理学报2024，Vol.41Issue(3)：9-16,8.DOI:10.19855/j.1000-0364.2024.031002
单原子Al修饰空位缺陷V2 C(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
Abstract
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-3075.53 J/m2,the adsorption energy of monoatomic Al-modified intrinsic V2C monoatomic was 1.5511 eV,and the ad-sorption energy of monoatomic Al-modified V2C containing vacancy defects was-2.0763 eV,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 ab-sorption capacity revealed that the DOS and PDOS of all systems crossed the Fermi level,presenting high metal-licity.The adsorption energy of V2C for H2 gas molecules was-7.5867 eV,while that of V2C containing vacan-cy defects and monatomic Al-modified V2C containing vacancy defects for H2 gas molecules was only-0.9851eV and-2.7130 eV 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 hy-drogen storage materials.关键词
MXene/V2C/空位缺陷/单原子Al/吸附/第一性原理Key words
MXene/V2C/Vacancy defects/Al single atom/Adsorb/First-principles分类
化学化工引用本文复制引用
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V2 C(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):9-16,8.基金项目
广西高校中青年教师科研基础能力提升项目(2020KY17011) （2020KY17011）
梧州学院校级科研项目(2020C003) （2020C003）
梧州学院校级博士基金项目(2021A002) （2021A002）
梧州高新区、梧州学院产学研项目(2020G005、2020G002) （2020G005、2020G002）
2022年梧州学院校级项目(2022B007) （2022B007）
