MgN_(4)掺杂石墨烯CO氧化催化活性的密度泛函研究  

A DFT investigation on the catalytic performance of MgN_(4)-doped graphene to CO oxidation

作　　者：袁利 郑灵丹 周慧颖 徐先燕 YUAN Li;ZHENG Ling-Dan;ZHOU Hui-Ying;XU Xian-Yan(School of Public Health,Guangzhou Medical University,Guangzhou 511436,China;College of Chemistry and Civil Engineering,Shaoguan University,Shaoguan 512005,China)

机构地区：[1]广州医科大学公共卫生学院,广州511436 [2]韶关学院化学与土木工程学院,韶关512005

出　　处：《原子与分子物理学报》2025年第2期57-62,共6页Journal of Atomic and Molecular Physics

基　　金：广东省基础与应用基础研究基金(2020A1515010163)。

摘　　要：鉴于镁卟啉所呈现的催化活性,采用密度泛函理论考察了MgN_(4)结构掺杂石墨烯的CO氧化催化活性.研究发现MgN_(4)掺杂石墨烯具有良好的结构稳定性,O_(2)优先吸附在金属活性位点且不易解离.其CO氧化以Eley-Rideal(ER)机理实现,决速步能垒仅为0.67 eV,与FeC_(3)、AlN_(4)掺杂石墨烯具有相当的催化活性.MgN_(4)掺杂石墨烯有望是一种具有潜在CO氧化催化活性的催化剂.Considering the catalytic performance of Mg porphyrin,a density functional theory(DFT)investigation has been performed on CO oxidation by MgN_(4)-doped graphene.It is found that MgN_(4)-doped graphene shows a high structural stability.O_(2) is more preferred to be adsorbed on the active site and it is difficult to be dissociated.Moreover,the determined reaction barrier for CO oxidation is 0.67 eV via Eley-Rideal(ER)mechanism,comparable to that of FeC_(3) and AlN_(4)-doped graphene,indicating that the MgN_(4)-doped graphene will be a potential catalyst towards CO oxidation.

关 键 词：MgN_(4)掺杂石墨烯 CO氧化 密度泛函理论 

分 类 号：O561[理学—原子与分子物理]