An <i>ab initio</i> DFT perspective on experimentally synthesized CuBi<sub>2</sub>O<sub>4</sub>
Quazi Shafayat Hossain, Shahran Ahmed, Sadiq Shahriyar Nishat, Md. Zarif Hossain, M. N. I. Khan, Tarique Hasan, Muhammad Shahriar Bashar, Mahmuda Hakim, Ishtiaque M. Syed, Khandker Saadat Hossain, Imtiaz Ahmed
Abstract
functionals. Our as-synthesized HCBO shows ∼70% photocatalytic efficiency in degrading methylene blue dye under 3 h optical illumination. This DFT-guided experimental approach to CBO may help to gain a better understanding of its functional properties.
Topics & Concepts
Ab initioPerspective (graphical)Computational chemistryAb initio quantum chemistry methodsDensity functional theoryMaterials scienceChemistryPhysical chemistryCrystallographyOrganic chemistryMathematicsGeometryMoleculePhysics of Superconductivity and MagnetismMagnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter Physics