Theoretical quantum study about the adsorption of BH 4- onto X(100) where (X = Cu, Ag and Au)

Abstract

In present work we analyzed some electronic properties involved during the adsorption of BH 4- - on Cu(100), Ag(100) and Au(100) surfaces. Reactivity descriptors such as ionization energy, hardness, electrophilicity, frontier molecular orbitals, condensed Fukui function, adsorption energies and density of states were calculated to identify changes in the reactivity on Cu(100), Ag(100) and Au(100). The results suggest the BH 4- - adsorption is favored on Cu(100) more than on Ag(100) or Au(100). The BH 4- --Au(100) system showed higher values of μ and ω in comparison with BH 4--Ag(100) and BH 4- --Cu(100) systems. Last results suggest that gold is a better electron acceptor in comparison with silver and copper. Also, the fraction of electrons transferred during the BH 4- - adsorption was calculated indicating a bigger electron transfer from BH 4- - to Cu(100) compared to Au and Ag. © 2012, Sociedad Química de México.