Single walled carbon nanohorns as containers for molecular hydrogen
DOI:
https://doi.org/10.33414/rtyc.53.15-25.2025Keywords:
SWCNH, H2 nano-storageAbstract
Single-walled carbon nanohorns (SWCNHs) possess unique properties with great potential for nanotechnological applications. Among their potential future uses is the stable storage of molecular hydrogen (H2) at the nanoscale. The interaction between SWCNHs and H2 can be studied using atomistic simulations, which not only offer results comparable with experimental data but also provide information difficult to obtain by other means.
In particular, molecular dynamics (MD) is key, as it allows the analysis of the evolution of atoms and molecules over time, providing detailed insight into the atomic motion and thermodynamics of the system. In this work, MD with the LAMMPS code and the AIREBO reactive potential are used to examine the behavior of a SWCNH with a volume of approximately 8 nm3, including configurations with 38, 76, 152, and 304 H2 molecules inside. The stability of the system, the energy statistics and the interatomic topology are evaluated, in addition to determining the H2 pressure inside the SWCNHs in a temperature range between 200 K and 1000 K, finding a good agreement with experimental results in the gas phase.
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Copyright (c) 2025 Eduardo Ariel Crespo, Juan Manuel González, Mirtha Azucena Orozco, Eduardo Marcial Bringa
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