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

30 July 2024, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Research into novel materials with tailored properties is essential to improve CO2 adsorption and activation, a fundamental preliminary phase in catalytic CO2 conversion processes. Here, 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 study found exothermic binding of CO2 at all three materials (for both pristine and Cu-decorated materials), indicating spontaneous physisorption. The presence of a single Cu atom plays a significant role in increasing the activity of ψ-graphene towards CO2 activation. By decorating ψ-graphene with Cu atoms, the adsorption energy at ψ-graphene increases about three times, whereas no significant variation is observed on ψ-graphone and ψ-graphane sheets. We used Bader charge analysis and electronic density of states plots to further quantify the nature of the interaction between CO2 and these materials.

Keywords

DFT
CO2
2D

Supplementary materials

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