DFT approaches unraveling the surface and morphological properties of MnMoO4

Highlights: • The stability of α-MnMoO₄ surfaces is strongly connected to the density of defects. • The magnetic features for each surface were carefully determined. • α-MnMoO₄ surfaces presents exciting electronic and photocatalytic properties. • All evaluated α-MnMoO₄ surfaces show possible antiviral and bactericidal potential. • The α-MnMoO₄ morphologies are highly versatile for technological purposes. 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.