In current date first-principles based simulations can provide a fast and cost effective way to screen the materials and predict their relative performance. In reality to test every material to find the best possible one by experimentalist, need huge resource, funding and off-course long time. The first-principles based calculation can also predict new materials for different application and can provide the robust theory behind different experimental observation. Our group is primarily focused on first-principles based investigation of “low dimensional and Pt-free material as catalyst for CO oxidation, Oxygen reduction reaction (ORR) and CO2 conversion”, “materials for hydrogen storage”, “electrode materials for ion-Bateries” and “Solar Absorber Layer Materials”.

We know what happens when there is incomplete combustion of organic matter due to insufficient oxygen supply: Production of highly harmful and toxic by-products like carbon monoxide (CO), Nitrous Oxide(NOx) and hydrocarbons (HC), the most dangerous being carbon monoxide, which binds with hemoglobin in the blood, to cause death in extreme cases.” Reducing of the toxicity of these gases, through the design of new catalyst material is one of our major goals.

Carbon dioxide, a primary greenhouse gas is identified to be a major threat to the atmosphere. With its atmospheric concentration increasing day by day, storage and conversion of CO2 to useful fuels has gained interest among researchers with a view to reduce its content in the atmosphere. However, the search for an optimal catalyst that could activate the rather inert CO2 molecule is still underway as most present-day commercially available catalysts consist of rather expensive and less-abundant noble metals. In this regard, we explore novel, feasible catalysts for the efficient conversion of CO2 to useful chemicals.

Present-day electricity generation highly relies on the combustion of gasoline and other fossil fuels that are depleting fast and also the major cause of environmental pollution. With the advent of fuel cells, it is believed that the world will receive energy from an efficient and cleaner power source. The oxygen reduction reaction (ORR) is an important reaction that takes place in the cathode of a fuel cell, wherein molecular oxygen is reduced to water. Since, this reaction is rather slow, an efficient catalyst is needed to speed up the process, and decrease the losses (overpotential).

Designing of efficient hydrogen storage materials to reach the department of energy (DOE) targets viz. gravimetric density of 9.0 wt %, volumetric density of 81g/L, operating temperature in the range of -40 to 850C and applied pressure in the range of 1-100 atm. The spillover mechanism using a secondary catalyst can help in the formation of hydrogenated surface with very low barrier energy.

We are interested in developing a property package by using first-principles method, which will help to screen the materials for the potential use as Solar Absorber Layer. This database can be used by experimentalists to choose the screened materials for further synthesis and device fabrication. Here we will mainly concentrate on the study of Kesterite-based and Perovskite-based material as solar light absorber layer. Also we will use solar cell simulation program for ex: SCAPS (a Solar cell CAPacitanceSimulator) to extract quantitative data considering the composition and depth in the cell and texture of the absorber layer, etc.

Since the Lithium-ion batteries (LIB’s) are realized the graphitic anode, graphitic carbon materials areuse as anode materialsmost actively, which can reversibly accommodate the Lithium (Li) ions between the sp2-bonded layers. As per current demand the industries required batteries with high energy capacity, which is only possible viareplacing the current graphitic materials. Not only the capacity the structural robustness over the cycling charging and discharging processes is also of great significance. So our group is also interested in searching for materials with higher specific capacity with enhance structural robustness.