In this work we perform a theoretical analysis of the shift of the observed IR reflection-absorption spectroscopy (IRRAS) band of CO adsorbed on Ptflll), Rh(ll1) and Pt(100) single crystals as a function of both the degree of CO surface coverage and the electric potential applied at either the metal-vacuum or the metal-solution interface.The wavefunctions obtained using a modified extended Hiickel molecular orbital (EHMO) method are used to predict the vibrational frequency data. The PtUlO), Rh(ll1) and Ptflll) single crystals are modelled by bilayer clusters of 25 and 22 atoms respectively. A theoretical description of the observed IRRAS shift is analysed by means of a population analysis of CO molecular orbitals, which confirms the donation-back-donation model.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.