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Issue 46, 2019
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Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications

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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 the oxygen reduction reaction (ORR) and the 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 a bottom-up method could not only provide rational strategies, but also accelerate the discovery of novel materials.

Graphical abstract: Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications

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Article information


Submitted
01 Aug 2019
Accepted
31 Oct 2019
First published
31 Oct 2019

Phys. Chem. Chem. Phys., 2019,21, 25535-25547
Article type
Perspective

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, 21, 25535
DOI: 10.1039/C9CP04284A

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