Theoretical study of CO and O2 adsorption on Ag32Pt6 nanoalloy

Abstract

The theoretical study of CO and O2 adsorption is an important area of research that can have a significant impact on the development of new materials and catalysts for various applications. Optimizing catalyst design, energy storage, Predicting material properties and many more. In this project we are using VASP for all the calculations related to computational studies of adsorption and using software’s like VESTA and Chemcraft for visualizing the structure of cluster and then we tried to adsorb CO and O2 on Ag32Pt6 nanoalloy and comparing our results with Ag38 nanocluster and verifying our results using methodology of Bader charge analysis. Objective of our work is to identify the more feasibility of CO oxidation on Ag32Pt6 rather than Ag38.