TY - JOUR
T1 - Chemisorption-repulsion energies of H2 on surface (110) of Mg1−xM x alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature
AU - Ramírez-Dámaso, G.
AU - Ramírez-Rodríguez, O.
AU - Caballero, F.
AU - Castillo-Alvarado, F. L.
AU - Roberge, J.
AU - Solorza-Guzmán, M.
AU - Rojas-Hernández, E.
AU - Ortiz-Ubilla, A.
AU - Romo-Rico, Daniel
N1 - Publisher Copyright:
© 2019, Springer-Verlag GmbH Germany, part of Springer Nature.
PY - 2019/11/1
Y1 - 2019/11/1
N2 - 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.
AB - 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.
KW - Chemisorption energy
KW - Magnesium alloy
KW - Metal hydride
KW - Temperature dependence
UR - http://www.scopus.com/inward/record.url?scp=85074173025&partnerID=8YFLogxK
U2 - 10.1007/s00894-019-4214-1
DO - 10.1007/s00894-019-4214-1
M3 - Artículo
C2 - 31655912
SN - 1610-2940
VL - 25
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 11
M1 - 326
ER -