vG和Cu/vG体系对H_(2)O吸附的第一性原理研究  

First-principles Study of H_(2)O Adsorption by vG and Cu/vG Systems

作　　者：李门 李天鹏 郭爱强 刘建国[2] 高欣宝 LI Men;LI Tianpeng;GUO Aiqiang;LIU Jianguo;GAO Xinbao(National Demonstration Center of Experimental Teaching for Ammunition Support and Safety Evaluation Education,Army Engineering University of PLA,Shi-jiazhuang 050000,China;263870 Troops of PLA,Huayin 714200,Shaanxi,China)

机构地区：[1]陆军工程大学弹药保障与安全性评估国家级实验教学示范中心,石家庄050000 [2]中国人民解放军63870部队,陕西华阴714200

出　　处：《材料导报》2025年第6期62-66,共5页Materials Reports

摘　　要：针对空位缺陷石墨烯(vG)和Cu原子掺杂空位缺陷石墨烯(Cu/vG)对H_(2)O的吸附,采用基于密度泛函理论的第一性原理计算方法,开展了vG和Cu/vG体系的静电势(Electrostatic potential,ESP)分析,结果表明vG倾向于吸附H_(2)O的H原子侧,而Cu/vG吸附H_(2)O则有两种构型;进行了vG和Cu/vG体系的态密度分析,结果表明vG的化学活性高于Cu/vG,主要是由于vG中空缺位的C原子的2px和2p_(y)轨道对费米能级附近轨道有显著贡献;计算表明,vG吸附H_(2)O的吸附能介于Cu/vG吸附H_(2)O的两种构型之间;vG和Cu/vG体系吸附H_(2)O时的轨道态密度分析表明,对于吸附能较大的Cu/vG吸附H_(2)O构型,其Cu 3d与O 2p轨道的相互重叠是该体系吸附更强的原因。Regarding the adsorption of H_(2)O by vacancy defect graphene(vG)and Cu doped vacancy defect graphene(Cu/vG),a first principles cal-culation method based on density functional theory was used to analyze the electrostatic potential(ESP)of vG and Cu/vG systems.The re-sults showed that vG tends to adsorb the H atom side of H_(2)O,while Cu/vG adsorbs H_(2)O in two configurations.We conducted density of states analysis on vG and Cu/vG systems,and the results showed that the chemical activity of vG was higher than that of Cu/vG,mainly due to the sig-nificant contribution of the 2px and 2p_(y) orbitals of the C atom with hollow vacancies in vG to the orbitals near the Fermi level.The calculation shows that the adsorption energy of vG for H_(2)O is between the two configurations of Cu/vG for H_(2)O adsorption.The analysis of orbital density of states for the adsorption of H_(2)O by vG and Cu/vG systems shows that for Cu/vG adsorption configurations with higher adsorption energy,the overlap of Cu 3d and O 2p orbitals is the reason for the stronger adsorption of the system.

关 键 词：空位缺陷 石墨烯 掺杂石墨烯 态密度 静电势 费米能级 

分 类 号：O793[理学—晶体学]