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Meeting Materials Science & Technology 2019
Symposium Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
Presentation Title First-Principles Studies of Porous Manganese Dioxide Octahedral Molecular Sieve OMS-5
Author(s) Matthew Lawson, Lan Li
On-Site Speaker (Planned) Matthew Lawson
Abstract Scope OMS is comprised of the columns of edge-sharing of MnO6 octahedra. MnO2 can form alternating 1 1 tunnels and m n tunnels. A 2 4 tunnel structure OMS-5 (i.e. m = 2, n = 4) has the bigger pore than other manganese dioxide compounds. It leads to better performance for carbon capture and storage. We have performed first-principles density functional theory-based calculation with van der Waals interaction and thermodynamic calculation to investigate the adsorption and diffusion of CO2 in OMS-5. We found the antiferromagnetic feature of OMS-5. The presence of Na cations was energetically favorable to stabilize the pore feature of OMS-5. CO2 had a weak van der Waals interaction with OMS-5 and Na cations, which was also energetically favorable. This presentation will discuss Na-OMS-5 and CO2-OMS-5 interactions in details.
Proceedings Inclusion? Definite: At-meeting proceedings


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