Theoretical quantum study about the adsorption of BH4 - onto X(100) where (X = Cu, Ag and Au)

Authors

  • Luis Humberto Mendoza-Huizar Universidad Autónoma del Estado de Hidalgo.
  • Diana Elizabeth García Rodríguez 1. Universidad Autónoma del Estado de Hidalgo. 2. Universidad de Guanajuato.
  • Clara Hilda Rios-Reyes Universidad Autónoma del Estado de Hidalgo.
  • Alejandro Alatorre-Ordaz Universidad de Guanajuato.

DOI:

https://doi.org/10.29356/jmcs.v56i3.294

Keywords:

Borohydride, Adsorption, Cu, Ag, Au, DFT, LANL2DZ, DOS

Abstract

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 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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Author Biographies

Luis Humberto Mendoza-Huizar, Universidad Autónoma del Estado de Hidalgo.

Área Académica de Química. Ciudad del Conocimiento

Diana Elizabeth García Rodríguez, 1. Universidad Autónoma del Estado de Hidalgo. 2. Universidad de Guanajuato.

  1. Área Académica de Química. Ciudad del Conocimiento
  2. Departamento de Química

Clara Hilda Rios-Reyes, Universidad Autónoma del Estado de Hidalgo.

Área Académica de la Tierra y Ciencias de los Materiales

Alejandro Alatorre-Ordaz, Universidad de Guanajuato.

Departamento de Química

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Published

2017-10-12

Issue

Vol. 56 No. 3 (2012): Special Issue dedicated to Prof. José Luis Gazquez

Section

Regular Articles

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