Afsaneh Zareie-Darmian - Department of Chemistry, University of Birjand, Birjand, Iran
Hossein Farsi - Department of Chemistry, University of Birjand, Birjand, Iran
Alireza Farrokhi-Lashidani - Department of Chemistry, University of Birjand, Birjand, Iran
Reza Sarhaddi - Department of Physics, University of Birjand, Birjand, Iran

In this investigation, a combined theoretical and experimental study on the electronic structure of (β-Ag2MoO4) nanocrystals has been employed.β-Ag2MoO4 sample were obtained by hydrothermal technique. Crystals were structurally characterized by XRD pattern and Rietveld refinement and the results showed the spinel-type cubic structure of β-Ag2MoO4 nanocrystals. The optical property of β-Ag2MoO4 was investigated by UV-Visible diffuse reflectance spectroscopy within the range of 250-850 nm and obtained an optical band gap value of 3.24 eV. TEM was used to study the morphological aspects of the prepared sample. In addition, the electronic band structure and density of state (DOS) of β-Ag2MoO4 were studied by Quantum Espresso package [1] based on density functional theory (DFT). The calculated band structure revealed an indirect band gapof approximately 3.41 eV. According to DOS results, the energy states of valence band are basically composed of Ag 4d (4dz 2 + 4dx 2 − y 2; 4dxz + 4dyz + 4dxy) orbitals and O 2p (2px + 2py + 2pz) orbitals. However, the conduction band composition is predominantly constituted by hybridization between Mo 4d and O 2p orbitals. Furthermore, electrochemical water splitting[2] and CO2 reduction[3] were investigated. Antibacterial activity of β-Ag2MoO4 against Escherichia coli as a model Gram-negative bacteria was demonstrated. Finally, photocatalytic property of synthesized sample demonstrated good catalytic performance for degradation of methylene blue under UV–light.