Executive Summary : | Efficient electrochemical water splitting is crucial for hydrogen gas production as a green energy source. It combines the hydrogen evolution reaction (HER) on the cathode and the oxygen evolution reaction (OER) on the anode, using electrocatalysts to improve overall efficiency. Fe, Ni oxyhydroxides are good electrocatalysts for both HER and OER under alkaline conditions. Many metal oxyhydroxides of Fe, Mn, Al, Cr, and Co are abundantly available as nanocrystalline minerals, with iron oxyhydroxide being the most common. Nanocrystalline minerals may be a good choice for cost-effectiveness and reactivity due to their surface area and the presence of transition metal ions in different valance states. However, using natural minerals as electrocatalysts presents challenges such as variable crystallinity and composition, structural uncertainties, presence of impurities, and sensitivity to formation conditions. To evaluate the efficiency of these naturally occurring nano-minerals, molecular-level understanding of reactions on oxyhydroxide surfaces is essential, and computational modeling is highly useful. Understanding how electrocatalysis occurs in nucleation clusters can help evaluate changes in binding energies with the increase in size of the nucleation clusters affecting the catalytic reaction. To be useful as an electrocatalyst, the activity of the catalytic center and the charge carrier mobility must be optimum, which may be clear from HOMO-LUMO gaps. The study also plans to study heterostructures made from oxyhydroxide catalysts interfaced with suitable conducting two-dimensional substrates, such as graphene/Mos2. |