DataVXACS Applied Materials & InterfacesPaper
journal article·2019-01-23

Electrochemical Hydrogen Evolution at the Interface of Monolayer VS2 and Water from First-Principles Calculations

Qiaoqiao He, Xiaobo Chen, Shiqi Chen, Lu Liu, Fangwang Zhou, Xi-Bo Li, Guangjin Wang

ACS Applied Materials & Interfaces· Volume 11· Issue 3
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Source abstract

Abstract

Density functional theory calculations are carried out to study the hydrogen evolution reaction (HER) at the electrochemical double-layer interface of monolayer 2H phase VS2 and water. Under typical conditions of HER, the catalyst surface is predicted to have a low hydrogen coverage of about 12%, whereas the aqueous solution side features a high hydronium concentration of about 8.3%. As a result, the HER takes place through the Volmer–Heyrovsky route, with an overall reaction barrier of about 1.0 eV, much larger than that of 1T phase VS2. This result demonstrates that 2H phase VS2 is much less reactive than its 1T phase counterpart, and the 1T-to-2H phase transformation induced by thickness reduction may deteriorate the HER activity of VS2.
Source: openalex_inverted_index · Quality: baseline

Research context

Catalysis & surfaces

OpenAlex topics: Electrocatalysts for Energy Conversion · Fuel Cells and Related Materials · Chalcogenide Semiconductor Thin Films

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Siyuan Laboratory, Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials, Guangdong Provincial Engineering Technology Research Center of Vacuum Coating Technologies and New Energy Materials, Department of Physics, Jinan University, Guangzhou, Guangdong 510632, China

Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States

College of Chemistry and Materials Science, Hubei Engineering University, Xiaogan 432000, China

Funding

Ministry of Education of the People's Republic of China · Natural Science Foundation of Hubei Province · National Natural Science Foundation of China · Natural Science Foundation of Guangdong Province

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