Issue 14, 2020

Mechanism and activity of the oxygen reduction reaction on WTe2 transition metal dichalcogenide with Te vacancy

Abstract

WTe2 transition metal dichalcogenide is a promising candidate for the cathode of proton-exchange membrane fuel cells. In this paper, we investigated the mechanism and activity of the oxygen reduction reaction on the monolayer of the WTe2 transition metal dichalcogenide with Te vacancy denoted as WTed2. By using density functional theory calculations, we studied the reaction intermediates on the surface of WTed2. The Gibbs free energy was calculated to clarify the thermodynamic properties of the reaction. We discovered that the ORR mechanisms are more favorable outside than inside the vacancy. The ORR activity was found to be comparable to that of the well-known transition metal electro-catalysts.

Graphical abstract: Mechanism and activity of the oxygen reduction reaction on WTe2 transition metal dichalcogenide with Te vacancy

Supplementary files

Article information

Article type
Paper
Submitted
23 Nov 2019
Accepted
16 Feb 2020
First published
27 Feb 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 8460-8469

Mechanism and activity of the oxygen reduction reaction on WTe2 transition metal dichalcogenide with Te vacancy

O. My Na, N. T. Xuan Huynh, P. T. Thi, V. Chihaia and D. Ngoc Son, RSC Adv., 2020, 10, 8460 DOI: 10.1039/C9RA09809G

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