Enhanced hydrogen retention in Ni-filled carbon nanotubes at high temperatures

U Uljayev and F Turaev and A Ulukmuradov and K Mekhmonov and U Khalilov, CHEMICAL PHYSICS LETTERS, 874, 142177 (2025).

DOI: 10.1016/j.cplett.2025.142177

The development of efficient hydrogen storage materials is crucial for advancing renewable energy technologies. A key challenge lies in enhancing hydrogen adsorption and retention, especially at elevated temperatures, to enable practical applications. To address this, we employed reactive molecular dynamics simulations to investigate the impact of endohedral nickel atoms on hydrogen storage in single-walled carbon nanotubes (SWNTs). Our results demonstrate that increasing nickel content significantly enhances hydrogen adsorption and retention. Specifically, 56 % Ni@SWNTs exhibit a minimal decrease in gravimetric density (0.1 wt%) upon heating to 900 K, compared to a 0.62 wt% decrease for pristine SWNTs. This enhancement stems from stronger chemisorption, reduced desorption rates, and increased electrostatic interactions between hydrogen and carbon atoms due to the presence of nickel. These findings highlight the potential of endohedral nickel in SWNTs for developing efficient hydrogen storage materials.

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