Mechanism and activity of the oxygen reduction reaction on WTe2 transition metal dichalcogenide with Te vacancy. Issue 14 (27th February 2020)

• Record Type: Journal Article
• Authors: My Na, O; Xuan Huynh, Nguyen Thi; Thi, Pham Tan; Chihaia, Viorel; Ngoc Son, Do
• Is Part Of: RSC advances. Volume 10:Issue 14(2020)
• Page Start: 8460
• Page End: 8469
• Publication Date: 2020-02-27
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c9ra09809g
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : For the first time, the oxygen reduction reaction was studied 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.