Electrochemical CO2 reduction could lead to the electrosynthesis of potential fuels with higher carbon content and good calorific values. On the other hand, O2 reduction is one of the potential reactions in oxygen fuel cells. Single-atom catalysts (SACs) serve as the indigenous catalyst for CO2 and O2 reduction reactions. So far, the electrochemical reduction of CO2 to CO formation has been successfully achieved. However, formation of reduction products beyond the two-step CO formation is more desirable for industrial-scale utilization. For O2 reduction, conventional SACs show stability issues and often show low reaction efficiency. We are performing computational simulations to develop catalytic design principles via orbital engineering and structural design of the SACs to improve the selectivity and efficiency of SACs to desired products.

Water splitting reactions are sustainable techniques for the generation of the green fuel H2. The conventional catalysts involve the noble group metals and corresponding compounds, which show high cost and are formidable for large-scale utilization. Our effort is to design effective electrocatalysts composed of earth-abundant elements using the electronic structural principles and computational simulations. Using the different state-of-the-art computational techniques, we study the stability and catalytic activity of oxide surfaces and two-dimensional materials for O2 and H2 evolution reactions under varied electrochemical conditions.

Designing metal-free catalysts for the activation of small molecules is essentially a sustainable process to reduce the dependence on expensive metal compounds. Particularly, the compounds of the group 13 and 14 elements show a ubiquitous structural possibility and unconventional bonding patterns, leading to catalytic efficiency in the activation of CO2 and CO molecules in stochiometric ratios.  Using the different computational techniques, we study the bonding pattern, chemical reactivity, and reaction possibilities of the main group elements for CO2 activation and CO-CO coupling reaction patterns.   

We use different machine learning approaches to understand the stability and activity of two-dimensional materials for electrocatalytic reactions. The defect formation has been found to tune the activity of the two-dimensional materials, particularly the transition metal dichalcogenides and metal oxides. Depending upon the surface chalcogen groups and defect percentage, the activity and selectivity of the surfaces could be effectively tuned.