A theoretical development of novel type perovskite electrocatalyst

Abstract

We have studied the CsPbBr3 type of perovskite material and its application in Oxygen Reduction Reaction (ORR) by using first principles-based hybrid periodic density functional theory (DFT) methods. We have used ab initio CRYSTAL17 suite code which makes use of hybrid DFT and studied the material properties from quantum level. We observed that the material showed semiconducting properties, hence not suitable for ORR. So, we doped the material and again performed the DFT calculation to study its electronic structure and properties and after doping transition metal in the pristine CsPbBr3 it became conductor which is essential for ORR process. A detailed mechanism was done where each important step in the ORR mechanism was explored with a keen insight.