A DFT study of hydrogen storage on surface (110) of Mg 1¡x Al x (0 ≤ x ≤ 0.1) G. Ramı´rez-D  amaso a,d,* , I.E. Ramı´rez-Plat  on a , E. L  opez-Ch  avez b , F.L. Castillo-Alvarado c,e , A. Cruz-Torres c , F. Caballero d , R. Mondrag  on-Guzm  an a , E. Rojas-Hern  andez a a EscuelaSuperior de Ingenierı´a y Arquitectura, Unidad Ticom an del Instituto Polit ecnico Nacional, Av. Ticom an No. 600, Col. San Jos e Ticom an, C. P. 07330, Del. G. A. M., Ciudad de M exico, Mexico b Universidad Aut onoma de la Ciudad de M exico, Plantel Centro Hist orico, Fray Servando No. 99, Col. Obrera, C. P. 06080, Ciudad de M exico, Mexico c Escuela Superior de Fı´sica y Matem aticas del Instituto Polit ecnico Nacional, Edificio 9, Zacatenco, C. P. 07738, Ciudad de M exico, Mexico d Tecnol ogico de Estudios Superiores de Ecatepec, Av. Tecnol ogico s/n esq. Av. Carlos Hank Gonz alez, Col. Valle de An ahuac, C. P. 55210, Ecatepec Edo. de M exico, Mexico e Becario COFAA-IPN, EDD-IPN, Mexico article info Article history: Received 12 May 2016 Received in revised form 27 August 2016 Accepted 29 August 2016 Available online 28 September 2016 Keywords: MgAl alloys Hydrogen storage Chemisorption energy Repulsion energy Surface adsorption abstract One difficult aspect to be overcome within technology of hydrogen and fuel cells is hydrogen storage in solid phase materials. Theoretical studies are indispensable support to guide the experimentalist in the development of synthesis or characterization of new materials. DFT (density functional theory) was used to optimize the geometry, and at same time, to obtain final enthalpy of bulk alloys of Mg 1x Al x (0  x  0.10) and later it was possible to cleave bulk alloy in the direction of the plane (110) to obtain surface effects. Finally, hydrogen molecules were added at the surface of MgAl in the direction (110) and optimized their geometry in order to obtain their final enthalpies of each one of these al- loys. Values of chemisorption energy and repulsion of those alloys were obtained, as well as aluminum optimum concentration for adsorption of hydrogen. The value of binding energy for H 2 molecule on magnesium surface is about 0.5 eV. © 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. Introduction The oil crisis of 70's led to the international community to seek alternative sources for the generation of energy, no dependent of petroleum or that they do not generate pollution. Some types of clean energy are solar cells (sun), wind power (wind air) and most recently, fuel cells. In recent years, global warming and decreasing of oil reserves have been other fac- tors that have influenced scientific community to design technology related the use of clean energy, and fuel cells specifically. * Corresponding author. Escuela Superior de Ingenierı´a y Arquitectura, Unidad Ticom an del Instituto Polit ecnico Nacional, Av. Ticom an No. 600, Col. San Jos e Ticom an, C. P. 07330, Del. G. A. M., Ciudad de M exico, Mexico. E-mail address: gramirezd@ipn.mx (G. Ramı ´rez-D amaso). Available online at www.sciencedirect.com ScienceDirect journal homepage: www.elsevier.com/locate/he international journal of hydrogen energy 41 (2016) 23388 e23393 http://dx.doi.org/10.1016/j.ijhydene.2016.08.202 0360-3199/© 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.