(728e) Enhancement of Carbon Dioxide Adsorption in Presence of Water in Zeolite Materials

In the past decade, there has been significant amount of research devoted to discovering porous materials that possess large carbon dioxide uptake for carbon capture applications.  However, less attention has been made on the effect of water in capture capabilities despite the fact that water comprises 5-8% of the total post-combustion flue gas composition.  Unfortunately, water reduces the carbon dioxide capture capacity significantly in most materials as water and carbon dioxide molecules compete for the same adsorption sites with water molecules possessing stronger binding energies within the host frameworks. In this talk, we report a computational screening study on the effect of water in carbon dioxide adsorption for pure-silica zeolite structures.  Using grand canonical Monte Carlo simulations, we have identified few zeolite structures that shows significant enhancement in the carbon dioxide uptake in presence of water.  Material properties that are commony featured in these high performing zeolites are analyzed and quantified, making it easier to identify these structures prior to experimental synthesis.