Important Finding

New type of carbon based anode materials (having both sp2 and sp3 bond), better than sp2 bonded graphite and sp3 bonded Si structure.

Surface Magnetism in case of Amine functionalized graphene, doorway to spintronics.

The five rings in the BN-60 structures (analogues to C60) developed the homonuclear B and N bonds.

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.

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.

The presence of water enhances the catalytic activity and help for de-poisoning.

Electron-doped h-BN as metal-free catalyst outperforms the reported metal based catalyst

CO oxidation on SiC monolayer prefers ER mechanism. CO oxidation on SiC Thin film prefers LH mechanism. Graphitic and Ag-111 substrates help in tuning the CO oxidation mechanism.

The origin of catalytic property of graphene based catalysts is explained based on the occupancy of pz orbitals.

The competition between epoxy and enolate configuration on graphene based surfaces under different doping condition has been identified and explained.

The origin of adsorption capabilities of DV-Defect is explained.

The O2 adsorption in superoxo state is likely to lead to a more efficient oxygen reduction reaction (ORR) than that in the peroxo state.

MgO/Ag-111 structure is proposed as Inverse catalyst for ORR catalyst with high on-set potential and has resistance to CO contamination.

Introduced Bond Exchange spillover mechanism using external mediators: New suggestion


Desorption mechanism for Metal Hydride and Screening parameter.

Descriptor for sp2 boded carbon materials as ORR catalyst.

Descriptor for sp2 boded carbon materials as CO oxidation catalyst.

Database of Solar absorber layer Materials (Ex: Kesterite and Perovskite).

Suitable Anode Materials with high specific capacity, low volume expansion and high stability.

Database of H2 storage Materials (Physisorption and Chemisorption).