Cr,Mn,Fe修饰的石墨烯表面吸附H_(2)S气敏性研究  

Research on gas sensitivity of H2 S adsorbed on Cr,Mn,Fe⁃modified graphene surface

作　　者：岳远霞[1] 罗磊 朱洪强[1] 吴泽邦 尹开慧 杨英 YUE Yuanxia;LUO Lei;ZHU Hongqiang;WU Zebang;YIN Kaihui;YANG Ying(College of Physics and Electronic Engineering,Chongqing Normal University,Chongqing 401331,China)

机构地区：[1]重庆师范大学物理与电子工程学院,重庆401331

出　　处：《传感器与微系统》2024年第11期45-48,共4页Transducer and Microsystem Technologies

基　　金：国家自然科学基金资助项目(12104076);重庆市自然科学基金资助项目(CSTB2023NSCQ-MSX0207,CSTB2023NSCQ-MSX0425);重庆市技术创新与应用发展专项项目(cstc2021jscx-gksbX0028);重庆市教委科学技术研究计划项目(KJQN202200507,KJQN202300513,KJQN202200569);重庆市教委科学技术研究项目(KJZD-K202300516);重庆市高等教育教学改革研究项目(223145);重庆市研究生教育“课程思政”示范项目(YKCSZ23102)。

摘　　要：本文利用基于密度泛函理论(DFT)的第一性原理平面波超软赝势计算方法,对H_(2)S气体分别在铬(Cr),锰(Mn),铁(Fe)修饰的石墨烯表面上吸附的行为进行了理论研究。研究结果表明:未经金属原子修饰的石墨烯表面(GN)吸附H_(2)S气体后,吸附能大于-0.6 eV,气体与基底之间的有效电荷密度重叠在0.1 e/Å3以下,对气体的吸附为物理吸附。由于金属的修饰,改善了石墨烯表面的比表面积及电子性质。Cr,Mn,Fe修饰的石墨烯(TM/SV⁃GN)吸附H_(2)S气体后,吸附能小于-0.8 eV,气体与基底之间的有效电荷密度重叠达到0.3 e/Å3以上,为化学吸附,有望成为H_(2)S气体传感器。从吸附后材料的光学性质来看,Fe原子修饰的石墨烯表面在可见光内具有较好的光学性能。The adsorption behavior of H2 S gas on Cr,Mn and Fe⁃modified graphene surface are studied theoretically by using the density functional theory(DFT)first⁃principles plane wave ultra⁃soft pseudopotential method.The results show that the adsorption energy of H2 S gas on the unmodified graphene surface(GN)is more than-0.6 eV,the effective charge density between the gas and the substrate overlapped below 0.1 e/Å3,and the adsorption to the gas is physical adsorption.The specific surface area and electronic properties of graphene are improved by metal modification.The adsorption energy of Cr,Mn and Fe⁃modified graphene(TM/SV⁃GN)on H2 S gas is less than-0.8 eV,and the overlap of effective charge density between gas and substrate is more than 0.3 e/Å3,which is chemical adsorption,it is expected to be a H2 S gas sensor.According to the optical properties of the adsorbed material,the surface of graphene modified by Fe atom has better optical properties in visible light.

关 键 词：3d过渡金属 石墨烯 吸附 光学性质 第一性原理 

分 类 号：TP212[自动化与计算机技术—检测技术与自动化装置]