Abstract

MENDOZA-HUIZAR, Luis Humberto; GARCIA RODRIGUEZ, Diana Elizabeth; RIOS-REYES, Clara Hilda  and  ALATORRE-ORDAZ, Alejandro. Theoretical quantum study about the adsorption of BH₄- onto X(100) where (X = Cu, Ag and Au). J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.302-310. ISSN 1870-249X.

In present work we analyzed some electronic properties involved during the adsorption of BH₄^- 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 BH₄^- adsorption is favored on Cu(100) more than on Ag(100) or Au(100). The BH₄^- -Au(100) system showed higher values of μ and ω in comparison with BH^--Ag(100) and BH₄^- 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 BH₄^- adsorption was calculated indicating a bigger electron transfer from BH₄^- to Cu(100) compared to Au and Ag.

Keywords : Borohydride; Adsorption; Cu; Ag; Au; DFT; LANL2DZ; DOS.