Structural, electronic, optical properties and molecular dynamics study of WO3 W0.97Ag0.03O3 and W0.94Ag0.06O3 photocatalyst by the first principle of DFT study

This study examined the theoretical impact and modelling of photocatalyst, WO3, on organic pollutant wastewater treatment. The electronic band structures, total density state, all optical properties, photocatalytic activities under UV or visible light were investigated by using first principle method for WO3 Ag doped 3% 6%. In order to calculate gap, generalized gradient approximation (GGA) based Perdew- Burke- Ernzerhof (PBE) was used. gap found 2.03eV. To recognize character photocatalyst activities, properties calculated. For obtaining better value in 6% doped; 0.227eV 0.171 eV, respectively. Concurrently, absorption, refection, refractive index, conductivity, dielectric function loss Having with had changed improved effect hybridization 4s, 3d, 4p orbitals Ag. From it is clear that W0.97Ag0.03O3 W0.94Ag0.06O3 can provide conductivity rather than WO3.