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C2N: an excellent catalyst for the hydrogen evolution reaction

Abstract

Based on the first-principle calculations, we study the hydrogen evolution reaction (HER) on metal-free C2N and make efforts to improve its catalytic performance. At the H coverage (θ) of 3/6 and 4/6, the free energy of hydrogen adsorption (∆ GH∗) is 0.10 eV and 0.07 eV, respectively, which is competitive to the precious catalyst Pt. Moreover, ∆ GH∗ can be modulated to zero under a tensile strain, and the strength of the strain depends on the H concentration. Experimentally, it is possible to achieve a strain of around 2% through coupling C2N with graphene, the HER performance of the hybrids would be generally enhanced. Moreover, the catalytic activity of the hybrids is tunable via electron and hole doping of graphene. For the strong H binding cases (θ = 1/6), anchoring Mn atoms into the C2N exhibits a perfect catalytic property with ∆ GH∗ of -0.04 eV. Therefore, C2N-based materials are expected to be easy-synthesized and highly active catalysts for HER. These findings may shed light on replacing Pt by metal-free or/and non-precious metal counterparts.

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Publication details

The article was received on 07 Aug 2018, accepted on 11 Oct 2018 and first published on 12 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP05022H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    C2N: an excellent catalyst for the hydrogen evolution reaction

    S. Yu, Y. Rao, H. Wu and X. Duan, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP05022H

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