The research works of Prof. Ranjit Thapa are primarily focused on first-principles investigation of materials for energy and environment. The important contributions are “Exchange mechanism for spillover of hydrogen” and “dehydrogenation of hydrogen”. The main contributions are: “Bond exchange spillover mechanism”, “electron doped 2D system as metal free catalyst”, “the origin of surface magnetism in graphene”, “Homonuclear boron bond at catalytic and active center”. Prof. Ranjit proposed Thin oxide overlayer (ex: MgO) on a metal surface, an inverse catalyst. The mystery behind the reactivity of doped defective graphene-based metal-free electrocatalysts is unveiled using density functional theory. The enhanced activity is linked to the π orbital occupation of active sites, the configuration of atomic oxygen (enolate and epoxy) on the graphene plane and to the localized π states in the case of defects. The π orbital occupation is identifying as “Descriptor” . Prof. Ranjit is currently interested in designing and developing of materials database for energy and environmental applications. He will use the method of machine learning using the DFT data from the developed database http://energymaterials.org:9000/
He published his research work in the journals such as PNAS (2022), Advanced Functional Materials (2022, 2015), ACS Nano (2022, 2021), Journal of Materials Chemistry A (2021, 2015, 2014); Applied Catalyst B: Environmental (2021), CARBON (2021, 2020, 2019); Journal of Power Sources (2020); Advanced Materials Technology (2019); SMALL (2018), Nano Energy (2018), ACS Applied Materials & Interface, (2016, 2015), ACS Catalysis, (2014), Nature Communications (2013).