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Issue 44, 2018
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C2N: an excellent catalyst for the hydrogen evolution reaction

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Based on first-principles calculations, we study the hydrogen evolution reaction (HER) on metal-free C2N and make efforts to improve its catalytic performance. At H* coverages (θ) of 3/6 and 4/6, the free energy of hydrogen adsorption (ΔGH*) is 0.10 eV and 0.07 eV, respectively, which is competitive with the precious catalyst Pt. Moreover, ΔGH* 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, and 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. In the strong H binding cases (θ = 1/6), anchoring Mn atoms into C2N exhibits a perfect catalytic property with ΔGH* of −0.04 eV. Therefore, C2N-based catalysts are expected to be easily synthesized and highly active catalysts for the HER. These findings may shed light on replacing Pt by metal-free or/and non-precious metal counterparts.

Graphical abstract: C2N: an excellent catalyst for the hydrogen evolution reaction

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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., 2018,20, 27970-27974

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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, 20, 27970
    DOI: 10.1039/C8CP05022H

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