#5687. Computational screening of zeolite templated carbons for hydrogen storage

August 2026publication date
Proposal available till 23-05-2025
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Journal’s subject area:
Computational Mathematics;
Computer Science (all);
Physics and Astronomy (all);
Mechanics of Materials;
Chemistry (all);
Materials Science (all);
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Abstract:
Grand Canonical Monte Carlo (GCMC) simulations were used to evaluate the hydrogen storage performance of the 68 stable ZTCs which were recently identified. The relationship between the hydrogen storage capacities and densities, accessible pore volume, specific surface area, and helium void fraction of the 68 ZTC structures at 77 K and 298 K up to100 bar pressure has been investigated.
Keywords:
Grand canonical Monte Carlo simulations; Hydrogen storage; Zeolite; ZTC

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