Hydrogen storage efficiency of Fe doped carbon nanotubes: molecular simulation study.

ABSTRACT: Given that adsorption is widely regarded as a favorable technique for hydrogen storage, it is appropriate to pursue the development of suitable adsorbent materials for industrial storage. This study aimed to assess the potential of Fe-doped carbon nanotubes (FeCNT) as a remarkable material for hydrogen storage. The structures of pure and Fe-doped CNTs were optimized based on quantum mechanical calculations using density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) method. To gain a comprehensive understanding of the adsorption behavior, Monte Carlo simulation was employed to investigate the adsorption of hydrogen molecules on FeCNT. The study specifically examined the impact of temperature, pressure, and hydrogen mole percentage on the adsorption capacity of FeCNT. The fin

SUBMITTER: Baghai B 

PROVIDER: S-EPMC10959165 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature