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Chemisorption-repulsion energies of H2 on surface (110) of Mg1−xMx alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature

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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 DMol3 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.

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Acknowledgments

F. L. Castillo-Alvarado acknowledges the partial support provided by COFAA-Instituto Politécnico Nacional, EDD-Instituto Politécnico Nacional, MEXICO.

G. Ramírez-Dámaso acknowledges the partial support provided through the projects SIP-20170593 and SIP-20181898, by Instituto Politécnico Nacional, MEXICO.

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Authors and Affiliations

  1. Escuela Superior de Ingeniería y Arquitectura “Unidad Ticomán” del Instituto Politécnico Nacional (SEPI), Av. Ticomán No. 600, Col. San José Ticomán, Del. Gustavo A. Madero, C. P. 07340, CDMX, Mexico

    G. Ramírez-Dámaso, O. Ramírez-Rodríguez, J. Roberge, E. Rojas-Hernández, A. Ortiz-Ubilla & Daniel Romo-Rico

  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

    F. Caballero

  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

    F. L. Castillo-Alvarado

  4. Becario COFAA, EDD Instituto Politécnico Nacional, 07738, Ciudad de México, CDMX, Mexico

    F. L. Castillo-Alvarado & J. Roberge

  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

    M. Solorza-Guzmán

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  1. G. Ramírez-Dámaso
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  2. O. Ramírez-Rodríguez
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  3. F. Caballero
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  4. F. L. Castillo-Alvarado
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  5. J. Roberge
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  6. M. Solorza-Guzmán
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  7. E. Rojas-Hernández
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  8. A. Ortiz-Ubilla
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  9. Daniel Romo-Rico
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Correspondence to G. Ramírez-Dámaso.

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Ramírez-Dámaso, G., Ramírez-Rodríguez, O., Caballero, F. et al. Chemisorption-repulsion energies of H2 on surface (110) of Mg1−xMx alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature. J Mol Model 25, 326 (2019). https://doi.org/10.1007/s00894-019-4214-1

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  • DOI: https://doi.org/10.1007/s00894-019-4214-1

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