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Issue 40, 2019
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Revealing Ni-based layered double hydroxides as high-efficiency electrocatalysts for the oxygen evolution reaction: a DFT study

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Abstract

The development of high-activity and earth-abundant non-noble metal electrocatalysts for the oxygen evolution reaction (OER) is highly desirable but is an ongoing challenge facing us now. In this work, a series of Ni-based layered double hydroxide (LDH) electrocatalyst models are constructed, and their OER performance is systematically screened via density functional theory (DFT) calculations. We discover that the exposed O sites on the pristine NiOOH substrate are more catalytically active than the Ni sites and play a vital role in the OER process. Moreover, introducing a second transition-metal heteroatom dopant is an effective strategy to boost the OER catalytic activity of the NiOOH matrix. Specifically, Ni@NiFe-2 exhibits an extraordinary OER performance with an overpotential of 0.21 V and can compete with or even outperform the current best catalysts such as RuO2 and IrO2. Our theoretical findings pave a new way for exploring high-efficiency OER catalysts and also shed light on NiFe-based LDHs as advanced candidates.

Graphical abstract: Revealing Ni-based layered double hydroxides as high-efficiency electrocatalysts for the oxygen evolution reaction: a DFT study

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Publication details

The article was received on 21 Jun 2019, accepted on 18 Sep 2019 and first published on 20 Sep 2019


Article type: Paper
DOI: 10.1039/C9TA06686A
J. Mater. Chem. A, 2019,7, 23091-23097

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    Revealing Ni-based layered double hydroxides as high-efficiency electrocatalysts for the oxygen evolution reaction: a DFT study

    Z. Xue, X. Zhang, J. Qin and R. Liu, J. Mater. Chem. A, 2019, 7, 23091
    DOI: 10.1039/C9TA06686A

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