Multi-factor study of the effects of a trace amount of water vapor on low concentration CO₂ capture by 5A zeolite particles.

ABSTRACT: Water vapor is ubiquitous and affects the performance of an adsorbent. In this work, a grand-canonical Monte Carlo method (GCMC) combining with dispersion-corrected density functional theory (DC-DFT) calculation is adopted to investigate the effect of a trace amount of water vapor on low concentration CO₂ capture in 5A zeolite particles. The force field parameters for the interactions among CO₂, water, and 5A zeolite are obtained via DC-DFT calculations. The effects of the charges of water molecules on the CO₂ and N₂ adsorption amounts and the selectivity of the CO₂/(N₂ + O₂) gas mixture under different trace amounts of water vapor ranging from 0.05 ppm to 5 ppm are studied. The results show that the presen

SUBMITTER: Wang H 

PROVIDER: S-EPMC9049640 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature