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<p>It has been recently revealed that hydrogen storage on the surfaces of mesoporous materials such as MCM-41, especially within their internal cavities, is enhanced in the presence of transition metals such as nickel and palladium. Therefore, in this study, hydrogen storage was examined theoretically into the MCM-41 mesoporous silica model. Plane-wave DFT calculations revealed the adsorption of hydrogen molecules into the MCM-41 model when nickel and palladium metals were present. Additionally, in the Metropolis Monte Carlo simulations, it was observed that the hydrogen molecule adsorption capacity increased with the amount of metal. For example, the amount of adsorbed hydrogen molecules at a pressure of 10&#xa0;bar and 298&#xa0;K temperature in systems containing 2.3% by weight of nickel and palladium was found to be 0.28% and 0.15%, respectively. When the metal content was approximately doubled, these values increased to 0.53% and 0.34% under the same pressure and temperature. When the temperature is decreased to 77&#xa0;K, the amount of adsorbed H<sub>2</sub> increases to 1.2 wt% H₂ for the model with 23% Ni and 1.0 wt% H<sub>2</sub> for the model with the same percentage of Pd at 10&#xa0;bar pressure. On the other hand, due to the H-bonds, hydrogen molecules interacted with the oxygen atoms belonging to pure MCM-41. Based on these results, it is evident from all theoretical studies that loading an equivalent weight ratio of Ni exhibited a higher hydrogen storage capacity compared to Pd. Moreover, it can be said that the MCM-41 model constructed in this theoretical study aligns well with literature as an ideal material for hydrogen storage.</p>

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Hydrogen storage in transition metal-loaded MCM-41: an integrated density functional theory and Monte Carlo simulation investigation

  • 期刊论文

  • 发表日期：

    2025年11月3日

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  • Deniz Karataş,
  • Adem Tekin

摘要

It has been recently revealed that hydrogen storage on the surfaces of mesoporous materials such as MCM-41, especially within their internal cavities, is enhanced in the presence of transition metals such as nickel and palladium. Therefore, in this study, hydrogen storage was examined theoretically into the MCM-41 mesoporous silica model. Plane-wave DFT calculations revealed the adsorption of hydrogen molecules into the MCM-41 model when nickel and palladium metals were present. Additionally, in the Metropolis Monte Carlo simulations, it was observed that the hydrogen molecule adsorption capacity increased with the amount of metal. For example, the amount of adsorbed hydrogen molecules at a pressure of 10 bar and 298 K temperature in systems containing 2.3% by weight of nickel and palladium was found to be 0.28% and 0.15%, respectively. When the metal content was approximately doubled, these values increased to 0.53% and 0.34% under the same pressure and temperature. When the temperature is decreased to 77 K, the amount of adsorbed H2 increases to 1.2 wt% H₂ for the model with 23% Ni and 1.0 wt% H2 for the model with the same percentage of Pd at 10 bar pressure. On the other hand, due to the H-bonds, hydrogen molecules interacted with the oxygen atoms belonging to pure MCM-41. Based on these results, it is evident from all theoretical studies that loading an equivalent weight ratio of Ni exhibited a higher hydrogen storage capacity compared to Pd. Moreover, it can be said that the MCM-41 model constructed in this theoretical study aligns well with literature as an ideal material for hydrogen storage.