Modelling of the transition phase and energy for the adsorption of CO on Rhodium atoms interfaced with Niobium.

• DOI: 10.22533/at.ed.3173392323111

• Palavras-chave: -

• Keywords: CO adsorption; Rh/Nb interface; DFT; vdW-DF; Molecular adsorption

• Abstract:

  In this study we present a theoretical modeling for the explanation of the transition phase and energy needed for the adsorption of CO on top of the rhodium atoms interfaced with Nb. A periodic method based on the Density Functional Theory (DFT) formalism and PW91 and vdW-DF functional, two different bind sites preferences for CO were investigated. We can demonstrate that the C-O distance indicates a considerable loss of double-bond character upon adsorption. It is obseved that the adsorption energy for the adsorption hollow is much more favorable than on top site in both PW91 and vdW-DF functional.