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Transition-metal monochalcogenide nanowires: High-efficient bi-functional catalysts for oxygen evolution/reduction reactions

Abstract

Stable bi-functional electrocatalysts for oxygen evolution/reduction reactions (OER/ORR) are desirable for rechargeable metal-air batteries and regenerative fuel cell technologies. In this study, the electronic structures and catalytic performance of the recently synthesized transition-metal monochalcogenide (MX, M=Cr, Mo, W; X=S, Se, Te) nanowires (NWs) were systemically investigated based on first-principles calculations. The results demonstrate that these MX NWs can deem as efficient bi-functional catalysts for OER/ORR. In particular, the low overpotentials of CrTe NWs are even superior to those of the well-known noble catalysts. To illuminate the origin of excellent electrocatalytic performance, we establish linear relationships between the adsorption strength of intermediates and the overpotentials. A comparison study reveal that the NWs exhibit better catalytic performance than the corresponding two-dimensional materials, indicating the superiority of the unique NW structures for catalysis. These computational results offer not only a new family of bi-functional OER/ORR catalysts but also a promising perspective for the development of stable, low-cost and high-active non-noble electrocatalysts.

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Supplementary files

Article information


Submitted
10 Feb 2020
Accepted
12 May 2020
First published
13 May 2020

Nanoscale, 2020, Accepted Manuscript
Article type
Paper

Transition-metal monochalcogenide nanowires: High-efficient bi-functional catalysts for oxygen evolution/reduction reactions

W. Zhang, J. Wang, L. Zhao, J. Wang and M. Zhao, Nanoscale, 2020, Accepted Manuscript , DOI: 10.1039/D0NR01148G

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