Density functional theory study on the electrocatalytic performance of defected monolayer vanadium diselenide for oxygen evolution and reduction reactions

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2024-12-01 DOI:10.1016/j.susc.2024.122669

Rabia Hassan , Rehan Hassan , Fei Ma

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引用次数: 0

Abstract

The slow oxygen evolution reaction (OER) in the water-splitting driven by electricity, significantly impedes the hydrogen evolution reaction (HER). In this paper, density functional theory with D3 correction (DFT-D3) is utilized to explore the electrocatalytic potential of defected mono-layered VSe₂ for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Intrinsic point defects, such as, selenium (D1) and vanadium (D2) vacancies, are introduced into 2D-VSe₂. Possible sites, like, Se Top, V Top, vacancies and bridge positions are investigated for OER and ORR intermediates (O, OH and OOH). VSe₂ monolayer with V vacancy (D2) shows significantly reduced overpotential for OER/ORR (η= 0.19 V/0.46 V), indicating enhanced catalytic activity. The OER performances of VSe₂ monolayer with V vacancy (D2) (η= 0.19 V) surpasses those of IrO₂ and RuO₂ (η= 0.37 V and 0.56 V), and the ORR performances (η= 0.46 V) are comparable to those of precious Pt (η=0.4 V). The Pourbaix diagram further confirms the aqueous stability of VSe₂ in various pH environments, establishing its potential as a robust catalyst for OER and ORR. These findings suggest that defect engineering, particularly vanadium vacancies, could significantly improve the electrocatalytic activity of VSe₂ monolayers, contributing to the development of high-performance electrocatalysts.

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.