▎ 摘　　要

Here, CO gas environment has been used for reduction of graphene oxide (GO) and Pd precursor for preparation of varieties of Pd Nanostructures (PdNSs) with different shapes, size and surface morphologies on graphene support (RG-PdNSs). The extensive ab-initio Molecular Dynamics (MD) simulations and electronic structure calculations have been carried to get theoretical insight for the reduction process of GO by CO. The reduction of GO by CO as observed in experiment are confirmed by ab-initio MD snapshots at different time steps, energetic of the process and the Partial Density of States character of O2p orbital of GO before and after interaction with CO. The discrete states in the Partial Density of States of O2p orbital after CO attack indicates detachment of O from GO. The as-prepared RG-PdNSs are thoroughly characterized by different techniques. The simulation reveals the change in electronic properties from semi-metallic in pristine graphene to metallic due to the attachment of Pd in RG-PdNSs. The electrocatalytic activity of the as-synthesized nanostructures has been investigated toward the multi-functional energy conversion applications, the methanol oxidation reaction, formic acid oxidation reaction and oxygen reduction reaction. The RG-PdNSs exhibit excellent electrocatalytic performance compared to that of unsupported PdNSs and commercial Pd/C. (C) 2019 Elsevier Ltd. All rights reserved.