Research:
TBD
Project 1: Investigate the chemical reaction dynamics to understand the interaction of environmentally sensitive gases with ceria and ceria-based oxide surfaces which is crucial for the design of automobile catalysts. I have studied the environmentally sensitive gases (CO, H2) gases adsorption, interaction, dissociation, diffusion and desorption on the ceria substrate using multi-scale computational chemistry technique. I have investigated in details the CO and H2 adsorption, reaction dynamics and CO2 and H2Odesorption mechanism creating an oxygen vacancy on the surface and also discuss the related factors such as temperature effect, structural deformation, electronic transfer during the chemical reaction at the atomistic level
Project 2: This project have studied the effects UV irradiation on the structural and electronic properties of PFPEs and graphene surfaces and the bonding of PFPE to graphene surfaces also shown the role of PFPE functionality and nature of graphene surfaces in the UV bonding process which is one of the key concern to increase storage capacity of hard disk drive
Project 3: The stability and degradation mechanism of Pt2Ru3 alloy catalysts is under investigation in the presence of gases (CO, H2) to design high CO-tolerance anode catalyst. The key insight was that PtRu performs well due to the effect of Ru making Pt noble against CO. In this modeling work, I have applied material informatics technique to design stable and efficient anode catalyst against CO.
Project 4: This project I have studied the dynamical characteristics of deposited Li2O2 in Li-air battery. Electronic structure and stability of partially substituted perovskite solar cells
Project 5: To understand charge-transfer (CT) processes at the donor/acceptor interface of organic/organic interface I am studying the electronic couplings and the rates for exciton-dissociation and charge-recombination processes by means of Fragment Molecular Orbital (FMO method in large system for theoretical understanding of atomistic level.
Project 2: This project have studied the effects UV irradiation on the structural and electronic properties of PFPEs and graphene surfaces and the bonding of PFPE to graphene surfaces also shown the role of PFPE functionality and nature of graphene surfaces in the UV bonding process which is one of the key concern to increase storage capacity of hard disk drive
Project 3: The stability and degradation mechanism of Pt2Ru3 alloy catalysts is under investigation in the presence of gases (CO, H2) to design high CO-tolerance anode catalyst. The key insight was that PtRu performs well due to the effect of Ru making Pt noble against CO. In this modeling work, I have applied material informatics technique to design stable and efficient anode catalyst against CO.
Project 4: This project I have studied the dynamical characteristics of deposited Li2O2 in Li-air battery. Electronic structure and stability of partially substituted perovskite solar cells
Project 5: To understand charge-transfer (CT) processes at the donor/acceptor interface of organic/organic interface I am studying the electronic couplings and the rates for exciton-dissociation and charge-recombination processes by means of Fragment Molecular Orbital (FMO method in large system for theoretical understanding of atomistic level.
