title: Tunable band gap and hydrogen adsorption property of a two-dimensional porous polymer by nitrogen substitution.
abstract: After substitution of carbon by nitrogen, the electronic structures of the porous graphene have been studied by the density functional theory calculations. The N substitutional site without hydrogen passivation leads to a tunable energy gap of the two-dimensional porous polymer, depending on the number of N atoms in a unit cell. Moreover, the increasing number of N in an aromatic ring enhances the binding energies between hydrogen molecules and pre-adsorbed Li atoms from 1H(2) to 3H(2). Thus, porous polymer materials through controllable synthesis techniques will improve their potential applications in photosplitting of water as well as hydrogen storage.
authors.affiliation: Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, PR China. rflu@njust.edu.cn
authors.forename: Ruifeng
authors.initials: R
authors.lastname: Lu
authors.forename: Zhaoshun
authors.initials: Z
authors.lastname: Meng
authors.forename: Erjun
authors.initials: E
authors.lastname: Kan
authors.forename: Feng
authors.initials: F
authors.lastname: Li
authors.forename: Dewei
authors.initials: D
authors.lastname: Rao
authors.forename: Zelin
authors.initials: Z
authors.lastname: Lu
authors.forename: Jinchao
authors.initials: J
authors.lastname: Qian
authors.forename: Chuanyun
authors.initials: C
authors.lastname: Xiao
authors.forename: Haiping
authors.initials: H
authors.lastname: Wu
authors.forename: Kaiming
authors.initials: K
authors.lastname: Deng