DFT approaches unraveling the surface and morphological properties of MnMoO4

The MnMoO4 is an environment-friendly semiconductor material with exciting properties and low cost to obtain highly employed supercapacitors. In this work, the alpha-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.

Automated summary

In this study, the properties and applications of MnMoO4 were investigated using a careful DFT approach, revealing the potential for tuning material properties based on crystalline morphology.