著者

Do Ngoc Son Viorel Chihaia Pham Tan Thi

出版者

The Japan Society of Vacuum and Surface Science

雑誌

e-Journal of Surface Science and Nanotechnology (ISSN:13480391)

巻号頁・発行日

vol.19, pp.119-124, 2021-11-13 (Released:2021-11-13)

参考文献数

31

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Transition metal dichalcogenides possess properties such as low cost, easy fabrication, and suitability for various applications. Monolayer WTe2 is a potential electro-catalytic material for the oxygen reduction reaction (ORR). However, the reaction mechanism on pure and S-doped monolayer WTe2 remains unknown; therefore, this work is devoted to clarifying the current topic using density functional theory calculations and a thermodynamics model. We found that the ORR mechanism is a four-electron pathway on pure and S-doped monolayer WTe2. However, S-doped monolayer WTe2 increases the thermodynamic barrier of the ORR compared to pure monolayer WTe2. Therefore, the S dopant decreases the performance of WTe2. The result implies that doping with different elements is not always a method to improve the efficiency of chemical reactions.