Carbon Capture and Storage Properties of Porous Octahedral Molecular Sieve
Matthew Lawson, Jarod C. Horn, Winnie K. Wong-Ng, Laura Espinal, Huong Giang T. Nguyen, James A. Kaduk, Saul H. Lapidus, Yongtao Meng, Steven L. Suib, Lan Li
Based on the experimentally determined framework structure of porous MnO2 octahedral molecular sieve (OMS)-5, we used density functional theory-based calculations to evaluate the effect of Na+ cation on pore dimensionality and structural stability, and the interaction between CO2 and OMS-5. We quantified the formation energy of one CO2 / unit tunnel and two CO2 / unit tunnel, and projected the electronic density of states on the OMS-5 framework, CO2 molecules, and Na+ cations to reveal their individual contributions and bonding nature. Partial charge densities were also calculated to investigate CO2 adsorption behavior in the OMS-5. Our studies predict the initial stage and driving force for the adsorption of CO2 in the OMS-5, guiding the OMS material design for carbon capture and storage applications.