Moses Abraham Bokinala

Fusing machine learning strategy with density functional theory to hasten the discovery of 2D MXene based catalysts for hydrogen generation Moses Abraham Bokinala, Priyanka Sinha, Prosun Halder and Jayant K Singh Abstract The complexity of topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical portfolios.

Photocatalytic activation and utilization of CO2 for N-formylation of amines promoted by zinc(II) phthalocyanine grafted on g-carbon nitride hybrid The utilization of CO2 as a sustainable C1 feedstock to produce fine chemicals is an important and viable approach for CO2 mitigation. However, the higher stability and chemical inertness of CO2 makes its activation tedious and require extensive energy inputs.

Mechanistic insights for electrochemical reduction of CO2 into hydrocarbon fuels over O-terminated MXenes Two-dimensional (2D) transition metal carbides/nitrides (MXenes) has attracted intensive attention in electrochemical reduction of CO2 into renewable fuels and chemical feedstock. Although encouraging progress has been made so far, but still many advances are needed to understand and clarify the CO2RR mechanism over functionalized MXenes.