Recent Work

The unsuspecting role played by the nature of pz orbital was disclosed in our previous work. This was proven based on systematic electronic structure calculations. The pz projected band structure reveals clearly that the contribution of pz of active site after doping is higher. The presence of localized pz states influences the electron accepting and donating characteristics of the carbon atoms of the DV (555-777) defective graphene. This work gave us a glimpse of the importance of pz orbital and using it as a universal descriptor for graphene based systems would require further systematic studies.


We proposed a new class of metal free catalysts i.e. electron doped hexagonal boron nitride (h-BN) for CO oxidation. We explain clearly that the preferred Eley-Rideal (ER) and Langmuir Hinshelwood (LH) mechanism for CO oxidation is dopant-dependent. These more stable and efficient catalysts show greater potential to convert toxic CO to CO2 than Au55 and Pt55 nanoclusters. In another work we unveil the role of homonuclear B-B bond as a catalytic center. The homonuclear B-B bonds can anchor both O2 and CO molecules, because of charge transfer to π* orbital from the surface states and found to be potential candidates for CO oxidation via Langmuir–Hinshelwood (LH) mechanism. Whereas only B-B-B sites can adsorb CO2 molecule, through bending of CO2 molecule, which results in splitting of LUMO orbitals named 2a and 2b, of which 2b can readily accept the electrons.