Abstract
Ab initio molecular dynamics simulations of carbon monoxide adsorption and dissociation on Rh(100), Rh(110), and Rh(111) surfaces have been performed using projector augmented wave (PAW) pseudopotential and Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. The results reveal the C-downward configuration is the most preferable configuration for CO molecules on rhodium surface. CO dissociation energies at Rh(100) hollow site, Rh(110) bridge site, and Rh(111) hollow site are 1.64 eV, 0.05 eV, and 0.91 eV, respectively, which are much lower than that in vacuum (13.19 eV). The minimum energy barrier calculated by nudged elastic band (NEB) method indicates Rh(110) surface provides the highest activity by lowering the energy barrier and dissociation energy by ∼13eV.
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