ORIGINAL PAPER Chemisorption-repulsion energies of H 2 on surface (110) of Mg 1-x M x alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature G. Ramírez-Dámaso 1 & O. Ramírez-Rodríguez 1 & F. Caballero 2 & F. L. Castillo-Alvarado 3,4 & J. Roberge 1,4 & M. Solorza-Guzmán 5 & E. Rojas-Hernández 1 & A. Ortiz-Ubilla 1 & Daniel Romo-Rico 1 Received: 16 March 2019 /Accepted: 24 September 2019 # Springer-Verlag GmbH Germany, part of Springer Nature 2019 Abstract In recent years, the popularity of metal hydrides has increased considerably for hydrogen storage and their applications in hydrogen fuel cells. Their potential applications for clean energy are promissory. However, the temperatures required for adsorption and desorption are extremely high, which range between 500 and 700 K, making their use impractical. To overcome these difficulties, the following work considers using three hydride alloys: magnesium- aluminum (MgAl), magnesium-nickel (MgNi), and magnesium-zinc (MgZn). The Mg concentrations were set to be between 80 and 100 wt% in order to reduce the temperatures of adsorption and desorption in contrast with the temperatures of pure magnesium. The chemisorption and repulsion energies of the hydrogen molecule on the surface (110) of the different metallic alloys were studied at 0, 200, 400, 600, and 700 K, respectively. The study was based on the density functional theory (DFT), with the module DMol 3 of the molecular simulation program Materials Studio, which was used to obtain these energy values. The results confirm that adding aluminum, nickel, or zinc into magnesium matrix increases the chemisorption and decreases the energy repulsion values on surfaces of the metallic alloys, improving the effectiveness of the hydrogen storage. Keywords Chemisorption energy . Metal hydride . Magnesium alloy . Temperature dependence Introduction In the last three decades, the search for alternative sources of energy which are not derivate from petroleum has led to great- er advances in the study of clean energy sources such as solar, wind, tidal, biofuels, and hydrogen, which is the main aim in this work. Hydrogen is the lightest of all gases with a density of 0.0899 kg/m 3 , which requires huge containers. It is also important to consider its high explosiveness when it reacts with oxygen. For this reason, the studies of hydrogen storage have been performed in metals (adsorption) and later extracted from the same (desorption). Magnesium is one of the most studied metals for hydrogen storage [1] because it can store about 7.6 wt% of it. However, magnesium has a low rate of adsorption and a high tempera- ture of adsorption (about 600 K). Both characteristics make it difficult to be used despite the efforts in the application of nanostructured forms to decrease the temperature values of adsorption and desorption, and also to increase the rates of adsorption and desorption [2–4]. For this reason, magnesium alloys, such as magnesium-aluminum (MgAl) [ 5 – 7 ], * G. Ramírez-Dámaso gramirezd@ipn.mx 1 Escuela Superior de Ingeniería y Arquitectura BUnidad Ticomán^ del Instituto Politécnico Nacional (SEPI), Av. Ticomán No. 600, Col. San José Ticomán, Del. Gustavo A. Madero, C. P. 07340, CDMX, Mexico 2 Carrera de Ingeniería Química, Facultad de Estudios Superiores Zaragoza C. II UNAM, Batalla 5 de Mayo s/n, Col. Ejército de Oriente, Iztapalapa, C.P. 09320, CDMX, Mexico 3 Escuela Superior de Física y Matemáticas del Instituto Politécnico Nacional, Av. I. P. N. s/n, Unidad Profesional Adolfo López Mateos, Edificio 9, col. Lindavista, Del. Gustavo A. Madero, C. P. 07738, CDMX, Mexico 4 Becario COFAA, EDD Instituto Politécnico Nacional, 07738 Ciudad de México, CDMX, Mexico 5 Escuela Superior de Cómputo del Instituto Politécnico Nacional, Av. Juan de Dios Bátiz s/n y Av. Miguel Othón de Mendizábal, Col. Lindavista, Del. Gustavo A. Madero, C. P. 07738, Ciudad de México, Mexico Journal of Molecular Modeling (2019) 25:326 https://doi.org/10.1007/s00894-019-4214-1