First-Principles Study of Carbon Capture and Storage Properties of Porous MnO2 Octahedral Molecular Sieve OMS-5
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.
Lawson, Matthew; Horn, Jarod; Wong-Ng, Winnie; Espinal, Laura; Lapidus, Saul H.; Nguyen, Huong Giang; . . . and Li, Lan. (2019). "First-Principles Study of Carbon Capture and Storage Properties of Porous MnO2 Octahedral Molecular Sieve OMS-5". Powder Diffraction, 34, (1), 13-20. https://dx.doi.org/10.1017/S0885715619000010