Executive Summary : | Organometallic catalysis is a crucial research area in biological, organic, and environmental applications, focusing on the transformation of reactions. Molecular catalysis plays a crucial role in solving environmental problems by reducing carbon dioxide to fuels and splitting water molecules into hydrogen and oxygen. Water splitting is a suitable alternative for hydrogen production and a sustainable and renewable hydrogen economy. However, molecular hydrogen is highly flammable, making it a significant drawback for regular use. To develop potential systems for hydrogen absorption, several criteria should be investigated, including thermal stability, viscosity, reversibility, and appropriate hydrogen storage capacity. Various homogeneous catalysts have been studied for efficiently dehydrogenating alcohols, ketones, aldehydes, carboxylic acids, and esters in transition metals to produce molecular hydrogen. However, the stability and mechanistic nature of these catalysts still need a proper answer. The research aims to study the mechanistic study of catalytic reactions, focusing on the interaction between the surface and the molecular catalyst during the electrocatalytic process. The study also aims to examine the nature of molecular orbitals and the change in electron density during the process. In the water oxidation process, solvent interactions with molecular catalysts play an important role, and this is studied mainly using implicit solvent models. The impact of water molecules in the water oxidation process is explored using the first principles of molecular simulations. |