DFT方法研究一氧化氮在铬掺杂石墨烯上的吸附行为  

DFT Calculation of NO Adsorption on Cr Doped Graphene

作　　者：何俊龙 宋二红 王连军[1] 江莞[1] HE Junlong;SONG Erhong;WANG Lianjun;JIANG Wan(College of Materials Science and Engineering,Donghua University,Shanghai 201620,China;State Key Laboratory of High Performance Ceramics and Superfine Microstructure,Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai 200050,China)

机构地区：[1]东华大学材料科学与工程学院,上海201620 [2]中国科学院上海硅酸盐研究所,高性能陶瓷和超微结构国家重点实验室,上海200050

出　　处：《无机材料学报》2021年第10期1047-1052,共6页Journal of Inorganic Materials

基　　金：国家自然科学基金青年基金(51702345);上海市自然科学基金(21ZR1472900)。

摘　　要：石墨烯具有较高的比表面积,其电导率会因吸附微量气体分子而发生显著变化,有望用作超高灵敏度的气体传感器。本研究基于密度泛函理论(DFT)的计算方法,探讨了NO在石墨烯和Cr掺杂石墨烯上的吸附行为,通过对比吸附前后的各自体系的电子结构变化,发现Cr掺杂石墨烯有助于增强对NO气体分子的吸附能力,吸附能增大到–1.58 eV,基底转移到吸附物的电荷数增大了一个数量级,达到0.143 e,显著提升了气体探测灵敏度。本研究为工业、环境和军事监测领域中开发新型NO气体传感器提供了新的设计思路。Graphene has recently become one of the best candidates for ultrasensitive gas detector,due to its huge specific surface area and good conductivity of heat and electricity.In this study,a density functional theory(DFT)calculation is proposed to explore NO adsorption on graphene and Cr doped graphene.Compared with electronic structures of the two systems,it is found that the Cr substitution significantly enhances the adsorption behavior of NO molecules(adsorption energy being increased to-1.58 eV),while more electrons transfer from the substrate to the adsorbate(0.143 e).Therefore,this Cr doped graphene is expected to be an excellent candidate for sensing NO gas.

关 键 词：密度泛函理论 石墨烯传感器 NO吸附 过渡金属 Cr掺杂石墨烯 

分 类 号：TQ174[化学工程—陶瓷工业]