Computational study of reverse water gas shift reaction on Cu38 cluster model and Cu slab model

Density functional theory (DFT) calculation has been applied to investigate the adsorption behaviors of reactive adsorbate and the reaction pathway of reverse water gas shift (RWGS) reaction on Cu[Formula: see text] cluster and Cu slab surface. The possible adsorption configuration, sites and energies of reactive intermediates on Cu[Formula: see text] cluster and Cu slab surface have been calculated to reveal the effects between Cu[Formula: see text] cluster and Cu slab surface. In addition, transition states, reaction energies and activation barriers were calculated to RWGS mechanism on Cu[Formula: see text] cluster and Cu slab model. Compared to the mechanism of RWGS on different surfaces, it was found the Cu[Formula: see text] cluster facilitates the RWGS reaction. The intrinsic differences between Cu cluster and Cu slab model suggest that surface defects play a pivotal role in RWGS reaction.