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Strategies for Computational Design and Discovery of Two-dimensional Transition-Metal-Free Materials for Electro-catalysis Applications

Abstract

In this perspective, we review two new strategies for computational design and discovery of two-dimensional (2D) transition-metal (TM) free electro-catalysts for oxygen reduction reaction (ORR) and nitrogen reduction reaction (NRR). The “2D binary compound” strategy for designing ORR electro-catalysts shows promising applications, which benefits from abundant intrinsic catalytic sites for the adsorption of reaction intermediates. And with the “activated B site” strategy for designing NRR electro-catalysts several novel NRR electro-catalysts with extremely low limiting potential are developed. Computational-simulation-driven material design from bottom-up method could not only provide rational strategies, but also accelerate the discovery of novel materials.

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Publication details

The article was received on 01 Aug 2019, accepted on 31 Oct 2019 and first published on 31 Oct 2019


Article type: Perspective
DOI: 10.1039/C9CP04284A
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Strategies for Computational Design and Discovery of Two-dimensional Transition-Metal-Free Materials for Electro-catalysis Applications

    H. Dong, Y. Ji, L. Ding and Y. Li, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP04284A

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