Continuously depleting petroleum resources, energy shortage due to ever increasing demands, and environmental concerns are driving the research towards finding novel, low cost, functional materials, catalysts and processes, capable of being commercialized for sustainable energy in the future. Hydrogen production and storage, fuel cells, biomass conversion to fuels and chemicals are some of the high potential areas that are currently being explored. Microscopic understanding of the governing physico–chemical interactions in materials and processes is crucial in developing these technologies. Gleaning fundamental insights into the mechanistic details of a process or into aspects that determine how a material is formed and it functions can help optimize the process operating conditions and material properties