DFT approaches unraveling the surface and morphological properties of MnMoO4

Applied Surface Science

16 de agosto de 2021 LAbI UFSCar Artigo 3

DFT approaches unraveling the surface and morphological properties of MnMoO₄

Abstract: The MnMoO₄ is an environment-friendly semiconductor material with exciting properties and low cost to obtain highly employed supercapacitors. In this work, the α-MnMoO₄ phase was investigated by a careful DFT approach providing a detailed description of the electronic, optical, structural, magnetic, and photocatalytic properties of the surfaces. The results provide interesting insights on surface properties at the molecular level and point out novel applications for the evaluated materials, such as the treatment of water effluents or clean energy obtainment from water splitting. The available morphologies for MnMoO₄ were also investigated, enabling the tuning of material properties according to crystalline morphology.

Author(s): Lacerda, L.H.S.; San-Miguel, M.A.

Applied Surface Science

Published: 30 November 2021, Volume 567, 150882

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DOI: https://doi.org/10.1016/j.apsusc.2021.150882

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O Laboratório Aberto de Interatividade para Disseminação do Conhecimento Científico e Tecnológico (LAbI), vinculado à Universidade Federal de São Carlos (UFSCar), é voltado à prática da divulgação científica pautada na interatividade; nas relações entre Ciência, Arte e Tecnologia.