Tunable band gap and hydrogen adsorption property of a two-dimensional porous polymer by nitrogen substitution

Literature Information

Publication Date 2012-11-09
DOI 10.1039/C2CP42832F
Impact Factor 3.676
Authors

Ruifeng Lu, Zhaoshun Meng, Erjun Kan, Feng Li, Dewei Rao, Zelin Lu, Jinchao Qian, Haiping Wu


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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 1H2 to 3H2. Thus, porous polymer materials through controllable synthesis techniques will improve their potential applications in photosplitting of water as well as hydrogen storage.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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