|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Energy Technologies and Carbon Dioxide Management
||Effect of Cations on Carbon Dioxide Sorption in Manganese Dioxide Octahedral Molecular Sieves
||Izaak Williamson, Winnie Wong-Ng,
|On-Site Speaker (Planned)
Adsorbing CO2 in nanoporous solids has potential for carbon capture and storage applications; however, a fundamental understanding of structure and sorption mechanism is needed for large-scale use. Based on first-principles density functional theory with van der Waals interactions, we have investigated the adsorption and diffusion of CO2 in nanoporous manganese dioxide OMS-2 (octahedral molecular sieve). The charge, type, and mobility of cations were found to affect the structure and CO2 sorption performance of OMS-2. Due to valence electron donation and molecular orbital hybridization, higher-charge cations have the stronger interaction with the porous surface, resulting in the worse CO2 uptake capacity. In addition to nanoporous OMS-2, we will also discuss CO2 sorption in OMS-5 with a larger pore size. We will present the computational results in comparison with experimental measurement.
||Planned: A print-only volume