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Issue 4, 2019
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Theoretical design of a series of 2D TM–C3N4 and TM–C3N4@graphene (TM = V, Nb and Ta) nanostructures with highly efficient catalytic activity for the hydrogen evolution reaction

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Abstract

Inspired by the fascinating result that NbN-related species can possess a similar electronic structure to noble metal atoms (e.g. Pt), in this work we have proposed for the first time a new strategy, through embedding the transition metal (TM) Nb atom in the in-plane cavity of g-C3N4, for constructing the nonprecious Nb–C3N4 configuration comprising the NbN unit exhibiting noble-metal-like characteristics. Our computed results reveal that embedding Nb can significantly improve the catalytic activity for the hydrogen evolution reaction (HER) of g-C3N4, and even that the formed Nb–C3N4 can exhibit a considerably high HER catalytic activity over a wide range of hydrogen coverage. Similarly, such a high HER activity can also be observed in the analogous V- or Ta-doped g-C3N4 systems. Furthermore, a series of new hybrid systems TM–C3N4@G (TM = V, Nb or Ta) is constructed by coupling the single-layered TM–C3N4 with graphene, and all of them can also possess a considerably high HER catalytic activity over a wide range of hydrogen coverage. Moreover, all these composite TM–C3N4 and TM–C3N4@G systems possess high structural stability and metallic conductivity. Thus, all of them can be viewed as a new class of promising HER catalysts, and this work can also provide new strategies for designing low-cost and high-performance electrocatalysts.

Graphical abstract: Theoretical design of a series of 2D TM–C3N4 and TM–C3N4@graphene (TM = V, Nb and Ta) nanostructures with highly efficient catalytic activity for the hydrogen evolution reaction

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Publication details

The article was received on 25 Sep 2018, accepted on 21 Dec 2018 and first published on 21 Dec 2018


Article type: Paper
DOI: 10.1039/C8CP06011H
Citation: Phys. Chem. Chem. Phys., 2019,21, 1773-1783

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    Theoretical design of a series of 2D TM–C3N4 and TM–C3N4@graphene (TM = V, Nb and Ta) nanostructures with highly efficient catalytic activity for the hydrogen evolution reaction

    T. Wang, G. Yu, J. Liu, X. Huang and W. Chen, Phys. Chem. Chem. Phys., 2019, 21, 1773
    DOI: 10.1039/C8CP06011H

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