Theoretical quantum study about the adsorption of BH4 - onto X(100) where (X = Cu, Ag and Au)
Keywords:Borohydride, Adsorption, Cu, Ag, Au, DFT, LANL2DZ, DOS
AbstractIn 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 BH4- -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.
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