Competitive Adsorptive Mechanism of H₂/N₂ in LTA/FAU Zeolites by Molecular Simulations and Experiments.

ABSTRACT: For industrial tail gas to be converted into high-purity hydrogen, the H₂-N₂ mixture needs to be separated efficiently. This work examined the adsorption characteristics and competitive mechanisms of H₂ and N₂ on LTA- and FAU-type zeolites, at 77 K, 298 K, and 0.1-10 bar by thoroughly analyzing results of adsorption capacity experiments and molecular simulations. In the Grand Canonical Monte Carlo (GCMC) simulations, the force field causing a molecular dipole of H₂ and the polarization force field of N₂ are first applied. The accuracy of the force field was experimentally verified. The findings indicate that N₂ and H₂ loading on Ca-FAU (Ca-LTA) are higher than Na-FAU (Na-LTA). On NaX at 77 K, the highes

SUBMITTER: Dong Z 

PROVIDER: S-EPMC11314403 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature