CO2 activation on pristine and Cu-decorated ψ-graphene and its hydrogenated forms: A DFT(D)+ U Study
Kamal Kumar,
Nora de Leeuw,
Jost Adam
et al.
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 cont… Show more
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