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2022-07-01

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cc-by (c) López, Martí et al., 2022
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/193575

Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies

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https://doi.org/10.1002/adts.202200217

Abstract

MXenes, a rather new family of 2D carbides and nitrides, have shown to be promising materials in many technological applications, particularly in electrocatalysis. The as-synthesized MXenes exhibit a variety of surface terminations involving mixtures of O, OH, H, or F surface groups. These terminations play a crucial role in the electrocatalytic performance of these materials as these may change depending on the reaction conditions. The Pourbaix diagrams have long being used to provide the thermodynamically stable surface under certain conditions of pH and potential, U. However, experimental determination of Pourbaix diagrams may be quite challenging while first-principles studies, considering the most likely terminations, allow deriving reliable insights. Here, Pourbaix diagrams for a series of representative MXenes are provided; the Ti2C, Ti3C2, V2C, and Mo2C MXenes, with the novelty of considering single and several double mixed terminations. The possible implications of the obtained results are discussed, especially for a proper choice of models in theoretical electrocatalysis studies, including the water splitting related hydrogen evolution reaction (HER), or the oxygen reduction reaction (ORR), but also serving as a guide to any further computational studies and also to electrocatalytic experiments.

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Electrocatàlisi, Carburs, Nitrurs, Teoria del funcional de densitat

Subject (English)

Electrocatalysis, Carbides, Nitrides, Density functionals

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Articles publicats en revistes (Ciència dels Materials i Química Física)

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LÓPEZ, Martí, et al. Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies. Advanced Theory And Simulations. 2022. ISSN 2513-0390. [consulted: 7 of August of 2026]. Available at: https://hdl.handle.net/2445/193575

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