09.05.2024 | Computational Materials and Photonics

New preprint: CO2 activation over pristine and Cu-decorated carbon-based two-dimensional materials

ChemRxiv preprint: CO2 activation on pristine and Cu-decorated ψ-graphene and its hydrogenated forms: A DFT(D)+ U Study

In this study, driven by Kamal Kumar and Dr. Abhishek Mishra, we have employed density functional theory-based calculations to investigate CO2 activation over the pristine and Cu-decorated carbon-based two-dimensional material ψ-graphene and its hydrogenated forms, i.e., ψ-graphone (half hydrogenated) and ψ-graphane (fully hydrogenated). ψ-graphene is a metallic allotrope of graphene containing 5-6-7 membered carbon rings. 

Our comprehensive study elucidates the intricate interplay between material characteristics and CO2 adsorption behavior. It may open new material design avenues for efficient carbon activation and conversion.