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First-principles study of carbon capture and storage properties of porous MnO2 octahedral molecular sieve OMS-5

Published online by Cambridge University Press:  07 March 2019

Matthew Lawson ,
Jarod Horn ,
Winnie Wong-Ng ,
Laura Espinal ,
Saul H. Lapidus ,
Huong Giang Nguyen ,
Yongtao Meng ,
Steven L. Suib ,
James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window]  and
Lan Li
Matthew Lawson
Affiliation:
Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83706
Jarod Horn
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Winnie Wong-Ng
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Laura Espinal
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Saul H. Lapidus
Affiliation:
Department of Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616
Huong Giang Nguyen
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Yongtao Meng
Affiliation:
Department of Physics, North Central College, Naperville, Illinois 60540
Steven L. Suib
Affiliation:
Department of Physics, North Central College, Naperville, Illinois 60540 Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269
James A. Kaduk
Affiliation:
Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439
Lan Li*
Affiliation:
Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83706 Center for Advanced Energy Studies, Idaho Falls, Idaho 83401
*
a)Author to whom correspondence should be addressed. Electronic mail: lanli@boisestate.edu
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Abstract

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.

Keywords

carbon capture and storageporous solidoctahedral molecular sievefirst-principles studiesdensity functional theory
Type
Technical Article
Information
Powder Diffraction , Volume 34 , Issue 1 , March 2019 , pp. 13 - 20
Copyright
Copyright © International Centre for Diffraction Data 2019 

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References

Botzen, W. J., Gowdy, J. M., and van den Bergh, J. C. (2008). “Cumulative CO2 emissions: shifting international responsibilities for climate debt,” Clim.Policy 8(6), 569–576.Google Scholar
Caskey, S. R., Wong-Foy, A. G., and Matzger, A. J. (2008). “Dramatic tuning of carbon dioxide uptake via metal substitution in a coordination polymer with cylindrical pores,” J. Am. Chem. Soc. 130(33), 10870–10871.Google Scholar
Cockayne, E. and Li, L. (2012). “First-principles DFT+ U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane),” Chem. Phys. Lett. 544, 53–58.Google Scholar
D'Alessandro, D. M., Smit, B., and Long, J. R. (2010). “Carbon dioxide capture: prospects for new materials,” Angew. Chem., Int. Ed. 49(35), 6058–6082.Google Scholar
DeGuzman, R. N., Shen, Y.-F., Neth, E. J., Suib, S. L., O'Young, C.-L., Levine, S., and Newsam, J. M. (1994). “Synthesis and characterization of octahedral molecular sieves (OMS-2) having the hollandite structure,” Chem. Mater. 6(6), 815–821.Google Scholar
Espinal, L., Wong-Ng, W., Kaduk, J. A., Allen, A. J., Snyder, C. R., Chiu, C., and Espinal, A. E. (2012). “Time-dependent CO2 sorption hysteresis in a one-dimensional microporous octahedral molecular sieve,” J. Am. Chem. Soc. 134(18), 7944–7951.Google Scholar
Grimme, S. (2006). “Semiempirical GGA-type density functional constructed with a long-range dispersion correction,” J. Comput. Chem. 27(15), 1787–1799.Google Scholar
Holtz-Eakin, D. and Selden, T. M. (1995). “Stoking the fires? CO2 emissions and economic growth,” J. Public. Econ. 57(1), 85–101.Google Scholar
Hou, J., Liu, L., Li, Y., Mao, M., Lv, H., and Zhao, X. (2013). “Tuning the K+ concentration in the tunnel of OMS-2 nanorods leads to a significant enhancement of the catalytic activity for benzene oxidation,” Environ. Sci. Technol. 47(23), 13730–13736.Google Scholar
Jenkinson, D. S., Adams, D., and Wild, A. (1991). “Model estimates of CO2 emissions from soil in response to global warming,” Nature 351(6324), 304.Google Scholar
Lakshmanan, T. and Han, X. (1997). “Factors underlying transportation CO2 emissions in the USA: a decomposition analysis,” Transp. Res. D, Transp. Environ. 2(1), 1–15.Google Scholar
Li, L., Cockayne, E., Williamson, I., Espinal, L., and Wong-Ng, W. (2013). “First-principles studies of carbon dioxide adsorption in cryptomelane/hollandite-type manganese dioxide,” Chem. Phys. Lett. 580, 120–125.Google Scholar
Liechtenstein, A., Anisimov, V., and Zaanen, J. (1995). “Density-functional theory and strong interactions: orbital ordering in Mott-Hubbard insulators,” Phys. Rev. B 52(8), R5467.Google Scholar
Liu, J., Makwana, V., Cai, J., Suib, S. L., and Aindow, M. (2003). “Effects of alkali metal and ammonium cation templates on nanofibrous cryptomelane-type manganese oxide octahedral molecular sieves (OMS-2),” J. Phys. Chem. B 107(35), 9185–9194.Google Scholar
MacKellar, F. L., Lutz, W., Prinz, C., and Goujon, A. (1995). “Population, households, and CO2 emissions,” Popul. Dev. Rev. 21(4), 849–865.Google Scholar
Perdew, J. P., Burke, K., and Ernzerhof, M. (1996). “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77(18), 3865.Google Scholar
Rao, A. B. and Rubin, E. S. (2002). “A technical, economic, and environmental assessment of amine-based CO2 capture technology for power plant greenhouse gas control,” Environ. Sci. Technol. 36(20), 4467–4475.Google Scholar
Raupach, M. R., Marland, G., Ciais, P., Le Quéré, C., Canadell, J. G., Klepper, G., and Field, C. B. (2007). “Global and regional drivers of accelerating CO2 emissions,” Proc. Natl. Acad. Sci. USA 104(24), 10288–10293.Google Scholar
Rochelle, G. T. (2009). “Amine scrubbing for CO2 capture,” Science 325(5948), 1652–1654.Google Scholar
Shen, Y., Zerger, R., DeGuzman, R., Suib, S., McCurdy, L., Potter, D., and O'young, C. (1993). “Manganese oxide octahedral molecular sieves: preparation, characterization, and applications,” Science 260(5107), 511–515.Google Scholar
Shen, X. F., Ding, Y. S., Liu, J., Cai, J., Laubernds, K., Zerger, R. P., and Suib, S. L. (2005). “Control of nanometer-scale tunnel sizes of porous manganese oxide octahedral molecular sieve nanomaterials,” Adv. Mater. 17(7), 805–809.Google Scholar
Suib, S. L. (1998). “Microporous manganese oxides,” Curr. Opin. Solid State Mater. Sci. 3(1), 63–70.Google Scholar
Suib, S. L. and Iton, L. E. (1994). “Magnetic studies of manganese oxide octahedral molecular sieves: a new class of spin glasses,” Chem. Mater. 6(4), 429–433.Google Scholar
Williamson, I., Nelson, E. B., and Li, L. (2015). “Carbon dioxide sorption in a nanoporous octahedral molecular sieve,” J. Phys. D: Appl. Phys. 48(33), 335304.Google Scholar
Zhang, X., Sun, X., Zhang, H., Li, C., and Ma, Y. (2014). “Comparative performance of birnessite-type MnO2 nanoplates and octahedral molecular sieve (OMS-5) nanobelts of manganese dioxide as electrode materials for supercapacitor application,” Electrochim. Acta 132, 315–322.Google Scholar