Electrochemical synthesis of methane on (110) facets of carbides via MvK mechanism

IF 5.5 3区材料科学 Q1 ELECTROCHEMISTRY

Electrochimica Acta Pub Date : 2025-03-17 DOI:10.1016/j.electacta.2025.146069

Naveed Ashraf, Younes Abghoui

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Abstract

The transformation of CO₂ into energy-efficient fuels is facilitated through electrochemical reduction reactions. In this study, using density functional theory calculations, 8 transition metal carbides (CrC, HfC, MoC, NbC, TiC, VC, WC, and ZrC) with (110) facets have been investigated with consideration of the Mars van Krevelen (MvK). The results conclude that MvK is selectively applicable to methane formation, and TiC is an ideal choice for methane formation with an onset potential of -0.44 V. The onset potentials determined for MoC, NbC, VC, WC, ZrC, and HfC are -0.61, -0.61, -0.93, -0.87, -0.61, and -0.81 V, respectively. Furthermore, we calculated diffusion barriers for carbon atom migration from the sublayer to the first layer, and our promising candidate TiC, shows a migration energy barrier of 2.94 eV, indicating that this carbide should be stable against decomposition at ambient conditions. Spontaneous adsorption of H on the carbon site, less onset potential values, and high diffusion barriers of carbon migration conclude that TMCs with (110) facets are an excellent choice for CO₂RR via the MvK mechanism.

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来源期刊

Electrochimica Acta 工程技术-电化学

CiteScore

11.30

自引率

6.10%

发文量

1634

审稿时长

41 days

期刊介绍： Electrochimica Acta is an international journal. It is intended for the publication of both original work and reviews in the field of electrochemistry. Electrochemistry should be interpreted to mean any of the research fields covered by the Divisions of the International Society of Electrochemistry listed below, as well as emerging scientific domains covered by ISE New Topics Committee.