A DFT simulation of the energy barrier for a proton to penetrate a single layer of graphene

摘要：

　　It was already found that a single layer of graphene can block the smallest gaseous molecules of H2 from penetration.How about a proton,which is much smaller than a H2 molecule and the hexagonal lattice of graphene? In this talk,we present our density functional theory (DFT) calculation of the energy of different proton-graphene configurations.It is found that a proton under the vacuum needs to overcome an energy barrier of 1.452eV to go through the hole of the hexagonal lattice.

作者: 安德 王宇新

作者单位: 天津大学 化学工程联合国家重点实验室,化工学院化学工程研究所

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 16-20

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）