首页|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

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

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  • 国家科技期刊平台
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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。53 J/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。0763 eV，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。进一步从态密度、分波态密度、吸氢能力研究发现，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。5867 eV，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。9851 eV、-2。7130 eV，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。
First-principles study on the adsorption of H2 gas on the surface of Al single atom modified vacancy defect V2C(MXene)
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.

MXeneV2CVacancy defectsAl single atomAdsorbFirst-principles

龚安稳、胡梦晗、曹宇、刘莹、曾勇谋、莫瀚宁、周晓龙

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梧州学院机械与资源工程学院,梧州 543002

广西大学资源环境与材料学院,南宁 530004

昆明理工大学材料科学与工程学院,昆明 650093

MXene V2C 空位缺陷 单原子Al 吸附 第一性原理

广西高校中青年教师科研基础能力提升项目梧州学院校级科研项目梧州学院校级博士基金项目梧州高新区、梧州学院产学研项目梧州高新区、梧州学院产学研项目2022年梧州学院校级项目

2020KY170112020C0032021A0022020G0052020G0022022B007

2024

10.19855/j.1000-0364.2024.031002

原子与分子物理学报
四川大学,四川省物理学会,中国物理学会原子与分子物理专业委员会

原子与分子物理学报

北大核心
影响因子：0.296
ISSN：1000-0364
年,卷(期)：2024.41(3)
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