Physical chemistry chemical physics : PCCP
Carbon support curvature modulates CO2 activation on molybdenum carbide clusters.
Wei Cao, Francesc Viñes, Francesc Illas
Published: 202510.1039/d5cp02714d
Abstract
Density functional theory (DFT) is employed to investigate CO2 adsorption and activation on a representative Mo6C5 cluster supported on both flat and curved graphene, with particular focus on the effects of support curvature. In the free-standing clu…
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