Ptn-石墨烯体系氧还原反应的第一性原理计算  

First-Principle Calculations of ORR on Ptn-Graphene

作　　者：曹妙聪[1] 徐强[1] 师帅 CAO Miaocong;XU Qiang;SHI Shuai(School of Prospecting and Surveying,Changchun Institute of Technology,Changchun 130021,China;College of Materials Science and Engineering,Jilin University,Changchun 130012,China)

机构地区：[1]长春工程学院勘查与测绘工程学院,长春130021 [2]吉林大学材料科学与工程学院,长春130012

出　　处：《吉林大学学报（理学版）》2020年第4期977-982,共6页Journal of Jilin University:Science Edition

基　　金：吉林省教育厅“十三五”科学规划项目(批准号:GH19186);长春工程学院自然科学基金(批准号:320190005).

摘　　要：通过构建单层六方石墨烯(单空位)超晶胞结构,用基于密度泛函理论的第一性原理研究Pt-石墨烯体系中反应前O2的吸附(脱附)势垒及反应过程中H2O分子和OH的脱附势垒,并研究Pt团簇-石墨烯体系中(Pt2-石墨烯和Pt4-石墨烯)氧还原反应(ORR)的中间产物及其吸附能的变化过程,给出ORR的最优路径.We built the supercell model of single layer monovacancy graphene with hexagonal structure.Based on the first-principles of density functional theory,we studied the adsorption energy of O 2 and the desorption energy of H 2O and OH on Pt-graphene.We investigated the intermediate reactant and the corresponding energy change of Pt 2-graphene and Pt 4-graphene in oxygen reduction reaction(ORR),and gave the optimal path of ORR.

关 键 词：石墨烯 铂催化剂 第一性原理 

分 类 号：O469[理学—凝聚态物理]