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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.
Given the increasing size of CO2-generating industries and the mounting awareness of their environmental impact, carbon-management technologies are expected to play an important role in curtailing environmental emissions in coming years. A major challenge in carbon management is the development of cost-effective, technologically compatible, and efficient CO2 capture and storage technologies. The development of energy-efficient solvent, solid-sorbent, and membrane materials to capture CO2 from industrial exhaust streams can take improvements in process efficiency one step further. Also, the permanent storage of CO2 in geologic formations is critical to the success of carbon-management technologies and requires better understanding of interactions of CO2 with underground materials. These and other materials challenges must be solved to make carbon capture and storage an economically viable and reliable technology to be adopted by the power and product manufacturing industries.
Many technologies in the materials, manufacturing, energy, and water sectors that
currently provide important benefits to humanity cannot continue indefinitely
and must be directed toward a more sustainable path. In this article, we
introduce the concept of sustainable development, discuss the critical roles
that materials science plays in this field, and summarize the contents of the
articles in this special issue of MRS
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