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Transition-metal single atoms in nitrogen-doped graphene as efficient active centers for water splitting: A theoretical study

Abstract

Highly active single-atom catalysts (SACs) have recently been intensively studied for their potential for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Due to the existence of many such SACs systems, a general understanding of the trend and designing principle is necessary to discover the optimal SACs system. In this work, by using density functional theory (DFT), we investigated a series of late single transitional metals (TM=Fe, Co, Ni, Cu, and Pd) anchored on various N doped graphene (xN-TM, x=1~4) as electrocatalysts for both HER and OER. Solvent effects were taken into account by implicit continuum model. Our results reveal that the catalytic activity of SACs is determined by the local coordination number of N and TM in catalysts. Among the considered catalysts, the low-coordinated Co site, i.e. triple-coordinated Co, exhibits high catalytic activity toward HER with the calculated hydrogen adsorption free energy of -0.01 eV, while high-coordinated Co center, i.e. quadruple-coordinated Co is a promising candidate for OER with a low computed overpotential of -0.39 V, which are comparable to those of noble metal catalysts, indicating both superior HER and OER performance of N-Co co-doped graphene. The results shed light on the potential application of TM and N co-doped graphene as efficient single-atom bifunctional catalysts for water splitting, thereby offering as the promising candidate for hydrogen/oxygen production.

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Publication details

The article was received on 30 Oct 2018, accepted on 22 Dec 2018 and first published on 09 Jan 2019


Article type: Paper
DOI: 10.1039/C8CP06755D
Citation: Phys. Chem. Chem. Phys., 2019, Accepted Manuscript
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    Transition-metal single atoms in nitrogen-doped graphene as efficient active centers for water splitting: A theoretical study

    Y. Zhou, G. Gao, Y. Li, W. Chu and L. Wang, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C8CP06755D

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