DFT approaches unraveling the surface and morphological properties of MnMoO4

Author(s)

da Silveira Lacerda, Luis Henrique ^[1] ; San-Miguel, Miguel A. ^[1]

Affiliation

^[1] Univ Estadual Campinas, Campinas, SP - Brazil

• Document type: Journal article
• Source: Applied Surface Science; v. 567, NOV 30 2021.
• Web of Science Citations: 0

Abstract

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. (AU)

• FAPESP's process: 20/03780-0 - Theoretical and computational studies of semiconductor materials with photocatalytic potential
• Grantee: Luis Henrique da Silveira Lacerda
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
• Grantee: Alex Antonelli
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
• Grantee: Alex Antonelli
• Support Opportunities: Multi-user Equipment Program