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Two-Dimensional π-Conjugated Metal-Organic Nanosheets as Single-Atom Catalysts for Hydrogen Evolution Reaction

Abstract

The design and synthesis of electrocatalysts with controllable active sites is highly desirable for producing hydrogen. Inspired by the experimental realization of two-dimensional metal-organic framework (2D-MOF) nanosheets, a computational screening was performed to find out the optimal single-atom catalysts for hydrogen evolution reaction (HER) from 36 2D-MOFs composed of transition metal and benzene-like molecular ligands. Through first-principles calculations, six configurations were identified as potential catalysts for HER with comparable performance to Pt-based catalysts due to the near-zero Gibbs free energy and favourable activation barriers originating from their appropriate d-orbital bonding mechanism with atomic hydrogen.

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Publication details

The article was received on 21 Jul 2018, accepted on 11 Sep 2018 and first published on 12 Sep 2018


Article type: Paper
DOI: 10.1039/C8NR05900D
Citation: Nanoscale, 2018, Accepted Manuscript
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    Two-Dimensional π-Conjugated Metal-Organic Nanosheets as Single-Atom Catalysts for Hydrogen Evolution Reaction

    Y. Ji, H. Dong, C. Liu and Y. Li, Nanoscale, 2018, Accepted Manuscript , DOI: 10.1039/C8NR05900D

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