Executive Summary : | Nowadays, formic acid and methanol are considered to be the best candidates for chemical hydrogen storage material because of the double benefits of CO2 utilization and hydrogen storage. These materials can be obtained directly by 100% atom-efficient reactions; reacting readily available CO2 with H2 using various catalytic processes. However, once formic acid or methanol is formed then catalytic dehydrogenation becomes extremely important to produce hydrogen and carbon dioxide. In methanol dehydrogenation, the operational temperature should be lower to extend the application of methanol as fuel in Reformed Methanol Fuel Cells (RMFC) for mobile applications. There is a significant number of research articles that reported the research based on Ru and Ir pincer complexes. However, to establish an economically feasible system for initial commercialization, a significant reduction of catalyst costs and generation of H2 under mild conditions without affecting the catalyst’s performance and selectivity for hydrogen generation is required. There are not sufficient literature reports available on the catalytic dehydrogenation of methanol and formic acid using Mn, Fe, Co, and Ni pincer complexes and hence it is very important to use computational methods to understand electrophilicity and nucleophilicity of these pincer complexes using Fukui functions. The fundamental understanding of the structure-activity relationship of the pincer complexes would be useful to design and develop a robust catalyst for the production of hydrogen from methanol and formic acid. The PI also attempt to synthesize the lead catalyst and test the efficacy of the catalyst toward dehydrogenation and hydrogen production. Thus computational designing of the transition metal pincer complexes could be useful to identify the most suitable catalyst containing Fe, Mn, Co and Ni metals for the hydrogen production from methanol and formic acid. |