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Solimannejad, Mohammad, Rahimi, Rezvan, Chaudhari, Ajay. (1403). Hydrogen storage capacity of NH2M+ (M=Be, Li, Sc, Ti, V, and Ca) compounds: DFT and molecular dynamics outlook. پژوهش‌های فلسفی -کلامی, 1(4), 43-52. doi: 10.22091/jaem.2025.13007.1025
Mohammad Solimannejad; Rezvan Rahimi; Ajay Chaudhari. "Hydrogen storage capacity of NH2M+ (M=Be, Li, Sc, Ti, V, and Ca) compounds: DFT and molecular dynamics outlook". پژوهش‌های فلسفی -کلامی, 1, 4, 1403, 43-52. doi: 10.22091/jaem.2025.13007.1025
Solimannejad, Mohammad, Rahimi, Rezvan, Chaudhari, Ajay. (1403). 'Hydrogen storage capacity of NH2M+ (M=Be, Li, Sc, Ti, V, and Ca) compounds: DFT and molecular dynamics outlook', پژوهش‌های فلسفی -کلامی, 1(4), pp. 43-52. doi: 10.22091/jaem.2025.13007.1025
Solimannejad, Mohammad, Rahimi, Rezvan, Chaudhari, Ajay. Hydrogen storage capacity of NH2M+ (M=Be, Li, Sc, Ti, V, and Ca) compounds: DFT and molecular dynamics outlook. پژوهش‌های فلسفی -کلامی, 1403; 1(4): 43-52. doi: 10.22091/jaem.2025.13007.1025

Hydrogen storage capacity of NH2M+ (M=Be, Li, Sc, Ti, V, and Ca) compounds: DFT and molecular dynamics outlook

Advances in Energy and Materials Research
مقاله 6، دوره 1، شماره 4، اسفند 2024، صفحه 43-52    اصل مقاله (1.04 M)
نوع مقاله: Research Article
شناسه دیجیتال (DOI): 10.22091/jaem.2025.13007.1025
نویسندگان
Mohammad Solimannejad* 1؛ Rezvan Rahimi* 1؛ Ajay Chaudhari2
1Department of Chemistry, Faculty of Science, University of Arak, Arak, Iran
2Department of Physics, the Institute of Science, Dr. Homi Bhabha State University, Mumbai 400032, India
چکیده
This study evaluates the hydrogen storage capabilities of NH2M+ compounds (where M = Be, Li, Sc, Ti, V, Ca) using density functional theory (DFT) and second-order Møller-Plesset (MP2) methods with the 6-31++G(d,p) basis set. Our findings demonstrate that NH2Be+, NH2Li+, NH2Sc+, NH2Ti+, NH2V+, and NH2Ca+ complexes can bind up to three, five, six, six, five, and eight H2 molecules, respectively, achieving gravimetric hydrogen uptake capacities of 19.3%, 30.3%, 16.4%, 15.8%, 12.9%, and 22.2%. These capacities significantly surpass the U.S. Department of Energy's 2025 target of 5.5 wt%. Gibbs free energy-corrected adsorption energy analyses indicate that H2 adsorption on NH2Be+, NH2Ti+, and NH2V+ complexes is thermodynamically favorable at room temperature across a broad pressure and temperature range (50–400 K, 50–400 atm). In contrast, adsorption on NH2Li+, NH2Sc+, and NH2Ca+ complexes is viable below 85 K, 135 K, and 75 K, respectively. High desorption temperatures for NH2Be+, NH2Sc+, NH2Ti+, and NH2V+ complexes reflect their robust interactions with H2 molecules compared to other NH2M+ variants. Molecular dynamics simulations using atom-centered density matrix propagation (ADMP) at ambient conditions reveal that some adsorbed H2 molecules dissociate from the complexes. Overall, NH2Ti+ emerges as a particularly promising candidate for efficient hydrogen storage due to its favorable adsorption characteristics and high capacity. 
کلیدواژه‌ها
Hydrogen storage؛ DFT and MP2؛ Molecular dynamics
آمار
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