title: First principles study of the permeability of graphene to hydrogen atoms.
abstract: Using calculations from first principles and harmonic transition state theory, we investigated the permeability of a single graphene sheet to protons and hydrogen atoms. Our results show that while protons can readily pass through a graphene sheet with a low tunneling barrier, for hydrogen atoms the barriers are substantially higher. At the same time, the presence of defects in the membrane can significantly reduce the penetration barrier in a region that extends beyond the defect site itself.
authors.affiliation: Soft Matter Research Center and Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China. liuyingch@zju.edu.cn.
authors.forename: Meng
authors.initials: M
authors.lastname: Miao
authors.forename: Marco Buongiorno
authors.initials: MB
authors.lastname: Nardelli
authors.forename: Qi
authors.initials: Q
authors.lastname: Wang
authors.forename: Yingchun
authors.initials: Y
authors.lastname: Liu