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

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 CO capture in 5A zeolite particles. The force field parameters for the interactions among CO, water, and 5A zeolite are obtained DC-DFT calculations. The effects of the charges of water molecules on the CO and N adsorption amounts and the selectivity of the CO/(N + O) gas mixture under different trace amounts of water vapor ranging from 0.05 ppm to 5 ppm are studied. The results show that the presence of the water vapor in 5A zeolite particles increases or decreases the CO adsorption amount, which is strongly determined by the trace amount of water. Specifically, when the water vapor concentration is less than 0.1 ppm, the CO adsorption amount is increased by 0.7-53.4%, whereas when the water vapor concentration is greater than 0.3 ppm, the amount of adsorbed CO decreases, with the reduction proportional to the amount of trace water. However, the N adsorption amount and the selectivity of the CO/(N + O) gas mixture decrease with an increasing amount of trace water. This indicates that the electrostatic interactions induced by the water molecules are the dominant factor influencing the CO and N adsorption amount and the selectivity of the CO/(N + O) gas mixture. Therefore, to achieve the desired adsorption performance, a trace amount of water vapor (<0.1 ppm) is recommended for CO adsorption, whereas low trace amounts of water vapor (<0.1 ppm) are also recommended for the selectivity of the CO/(N + O) gas mixture in the 5A zeolite particle.