Experimental and Computational Analysis of the Formation of Surface Oxygen Functional Groups during Iron Catalyzed Char Gasification with CO₂

References

• Ahmed, M.A., Blesa, M.J., Juan, R., and Vandenberghe, R.E. 2003. Characterisation of an Egyptian coal by Mossbauer and FT-IR spectroscopy. Fuel, 82, 1825–1829.
   Web of Science ®Google Scholar
• Ahmed, M.A., Blesa, M.J., and Miranda, J.L. 2010. Maria coal pyrolysis studied by Fourier transform infrared and Mössbauer spectroscopy. Energy Sources, 32(18), 1747–1755.
   Google Scholar
• Ahmed, M.A., Blesa, M.J., and Moliner, R. 2007. Chemical decomposition of iron in Spanish coal pyrolysis identified by Mössbauer spectroscopy at different temperatures. Energy Sources, 29(16), 1443–1456.
   Web of Science ®Google Scholar
• Ahmed, M.A., Vandenberghe, R.E., De Grave, E., Eissa, N.A., and Ibarra, J.V. 1999. Characterization of Spanish coal by means of Mössbauer spectroscopy. Fuel, 78, 453–457.
   Web of Science ®Google Scholar
• Asami, K., Sears, P., Furimsky, E., and Ohtsuka, Y. 1996. Gasification of brown coal and char with carbon dioxide in the presence of finely dispersed iron catalysts. Fuel Process. Technol., 47, 139–151.
   Web of Science ®Google Scholar
• Bandyopadhyay, D. 2005. Study of kinetics of iron minerals in coal by 57Fe Mössbauer and FT-IR spectroscopy during natural burning. Hyperfine Interactions, 163(1–4), 167–176.
   Google Scholar
• British Petroleum. 2015. BP Statistical Review of World Energy. British Petroleum Company: London, UK
   Google Scholar
• Burns, R.G. 1994. Mineral Mössbauer spectroscopy: Correlations between chemical shift and quadrupole splitting parameters. Hyperfine Interactions, 91(1), 739–745.
   Google Scholar
• Calderón, L.A., Garza, J., and Espinal, J.F. 2015. Theoretical study of sodium effect on the gasification of carbonaceous materials with carbon dioxide. J. Phys. Chem. A, 119(51), 12756–12766.
   PubMed Web of Science ®Google Scholar
• Chen, N., and Yang, R.T. 1998. Ab initio molecular orbital study of the unified mechanism and pathways for gas-carbon reactions. J. Phys. Chem. A, 102, 6348–6356.
   Web of Science ®Google Scholar
• Corella, J., Toledo, J., and Molina, G. 2006. Steam gasification of coal at low−medium (600−800°C) temperature with simultaneous CO2 capture in fluidized bed at atmospheric pressure: The effect of inorganic species. 1. Literature review and comments. Ind. Eng. Chem. Res., 45, 6137–6146.
   Web of Science ®Google Scholar
• de Lecea, C.S.-M., Almela-Alarcón, M., and Linares-Solano, A. 1990. Calcium-catalysed carbon gasification in CO2 and steam. Fuel, 69(1), 21–27.
   Web of Science ®Google Scholar
• Domazetis, G., and James, B.D. 2006. Molecular models of brown coal containing inorganic species. Org. Geochem., 37(2), 244–259.
   Web of Science ®Google Scholar
• Domazetis, G., James, B.D., Liesegang, J., Raoarun, M., Kuiper, M., Potter, I.D., and Oehme, D. 2012. Experimental studies and molecular modelling of catalytic steam gasification of brown coal containing iron species. Fuel, 93, 404–414.
   Web of Science ®Google Scholar
• Domazetis, G., Liesegang, J., and James, B.D. 2005. Studies of inorganics added to low-rank coals for catalytic gasification. Fuel Process. Technol., 86(5), 463–486.
   Web of Science ®Google Scholar
• Domazetis, G., Raoarun, M., and James, B.D. 2007. Semiempirical and density functional theory molecular modeling of brown coal chars with iron species and H2, CO formation. Energy Fuels, 21, 2531–2542.
   Web of Science ®Google Scholar
• Domazetis, G., Raoarun, M., James, B.D., and Liesegang, J. 2008. Molecular modelling and experimental studies on steam gasification of low-rank coals catalysed by iron species. Appl. Catal. A: General, 340(1), 105–118.
   Web of Science ®Google Scholar
• Frankcombe, T.J., and Smith, S.C. 2004. On the microscopic mechanism of carbon gasification: A theoretical study. Carbon, 42(14), 2921–2928.
   Web of Science ®Google Scholar
• Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J.A., Jr., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Keith, T., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J. V., Cioslowski, J., and Fox, D.J. 2010. Gaussian 09, Revision B.01. Gaussian Inc.: Wallingford CT, USA.
   Google Scholar
• Furimsky, E., and Sears, P. 1988. Iron-catalyzed gasification of char in CO2. Energy Fuels, 2(12), 634–639.
   Google Scholar
• González, J.D., Mondragón, F., and Espinal, J.F. 2013. Effect of calcium on gasification of carbonaceous materials with CO2: A DFT study. Fuel, 114, 199–205.
   Web of Science ®Google Scholar
• Grigore, M., Sakurovs, R., French, D., and Sahajwalla, V. 2008. Mineral reactions during coke gasification with carbon dioxide. Int. J. Coal Geol., 75(4), 213–224.
   Web of Science ®Google Scholar
• Grigore, M., Sakurovs, R., French, D., and Sahajwalla, V. 2009. Coke gasification: The influence and behavior of inherent catalytic mineral matter. Energy Fuels, 23, 2075–2085.
   Web of Science ®Google Scholar
• Hampartsoumian, E., Murdoch, P.L., Pourkashanian, M., Trangmar, D.T., and Williams, A. 1993. The reactivity of coal chars gasified in a carbon dioxide environment. Combust. Sci. Technol., 92(1–3), 105–121.
   Web of Science ®Google Scholar
• Higman, C., and van der Burgt, M. 2003. Gasification, Elsevier Science, Burlington, MA.
   Google Scholar
• Huang, Y., Yin, X., Wu, C., Wang, C., Xie, J., Zhou, Z., Ma, L., and Li, H. 2009. Effects of metal catalysts on CO2 gasification reactivity of biomass char. Biotechnol. Adv., 27(5), 568–572.
   PubMed Web of Science ®Google Scholar
• International Energy Agency. 2012. World Energy Outlook, International Energy Agency, Paris, France.
   Google Scholar
• Irfan, M.F., Usman, M.R., and Kusakabe, K. 2011. Coal gasification in CO2 atmosphere and its kinetics since 1948: A brief review. Energy, 36(1), 12–40.
   Web of Science ®Google Scholar
• Kelemen, S. 1986. Model CO2 gasification reactions on uncatalyzed and potassium catalyzed glassy carbon surfaces. J. Catal., 102(1), 80–91.
   Web of Science ®Google Scholar
• Liu, H., Luo, C., Kato, S., Uemiya, S., Kaneko, M., and Kojima, T. 2006. Kinetics of CO2/char gasification at elevated temperatures. Part I: Experimental results. Fuel Process. Technol., 87(9), 775–781.
   Web of Science ®Google Scholar
• Liu, P., Lin, H., and Huang, Z. 2016. Theoretical insights into the mechanism of CO2 chemisorption and subsequent CO desorption on char surface with zigzag active sites. Combust. Sci. Technol., 188(7), 1136–1151.
   Web of Science ®Google Scholar
• Lizzio, A.A., Jiang, H., and Radovic, L.R. 1990. On the kinetics of carbon (char) gasification: Reconciling models with experiments. Carbon, 28(1), 7–19.
   Web of Science ®Google Scholar
• Lizzio, A.A., Piotrowski, A., and Radovic, L.R. 1988. Effect of oxygen chemisorption on char gasification reactivity profiles obtained by thermogravimetric analysis. Fuel, 67(12), 1691–1695.
   Web of Science ®Google Scholar
• López, I.C., and Ward, C.R. 2008. Composition and mode of occurrence of mineral matter in some Colombian coals. Int. J. Coal Geol., 73(1), 3–18.
   Web of Science ®Google Scholar
• Molina, A., and Mondragon, F. 1998. Reactivity of coal gasification with steam and CO2. Fuel, 77(15), 1831–1839.
   Web of Science ®Google Scholar
• Molina, A., Montoya, A., and Mondragon, F. 1999. CO2 strong chemisorption as an estimate of coal char gasification reactivity. Fuel, 78, 971–977.
   Web of Science ®Google Scholar
• Mondragon, F., Quintero, G., Jaramillo, A., Fernandez, J., and Hall, P.J. 1998. The catalytic liquefaction of coal in the presence of ethanol. Fuel Process. Technol., 53(3), 171–181.
   Web of Science ®Google Scholar
• Montoya, A., Mondragon, F., and Truong, T.N. 2002a. First-principles kinetics of CO desorption from oxygen species on carbonaceous surface. J. Phys. Chem. A, 106, 4236–4239.
   Web of Science ®Google Scholar
• Montoya, A., Mondragon, F., and Truong, T.N. 2002b. Adsorption on carbonaceous surfaces: Cost-effective computational strategies for quantum chemistry studies of aromatic systems. Carbon, 40, 1863–1872.
   Web of Science ®Google Scholar
• Montoya, A., Mondragón, F., and Truong, T.N. 2002c. Formation of CO precursors during char gasification with O2, CO2 and H2O. Fuel Process. Technol., 77–78(2), 125–130.
   Web of Science ®Google Scholar
• Montoya, A., Mondragon, F., and Truong, T.N. 2003. CO2 adsorption on carbonaceous surfaces: A combined experimental and theoretical study. Carbon, 41, 29–39.
   Web of Science ®Google Scholar
• Montoya, A., Truong, T.T., Mondragon, F., and Truong, T.N. 2001. CO desorption from oxygen species on carbonaceous surface: 1. Effects of the local structure of the active site and the surface coverage. J. Phys. Chem. A, 105, 6757–6764.
   Web of Science ®Google Scholar
• Mössbauer Effect Data Center. 2005. Mössbauer Mineral Handbook, Asheville, North Carolina.
   Google Scholar
• Moulijn, J.A., and Freek, K. 1995. Towards a unified theory of reactions of carbon with oxygen-containing molecules. Carbon, 33(8), 1155–1165.
   Web of Science ®Google Scholar
• Ochoa, J., Cassanello, M.C., Bonelli, P.R., and Cukierman, A.L. 2001. CO2 gasification of Argentinean coal chars: A kinetic characterization. Fuel Process. Technol., 74, 161–176.
   Web of Science ®Google Scholar
• Ohme, H., and Suzuki, T. 1996. Mechanisms of CO2 gasification of carbon catalyzed with group VIII Metals. 1. Iron-catalyzed CO2. Energy Fuels, 10, 980–987.
   Web of Science ®Google Scholar
• Ohtsuka, Y., and Asami, K. 1997. Highly active catalysts from inexpensive raw materials for coal gasification. Catal. Today, 39, 111–125.
   Web of Science ®Google Scholar
• Perry, S.T., Hambly, E.M., Fletcher, T.H., Solum, M.S., and Pugmire, R.J. 2000. Solid-state 13C NMR characterization of matched tars and chars from rapid coal devolatilization. Proc. Combust. Inst., 28, 2313–2319.
   Web of Science ®Google Scholar
• Radovic, L.R. 2005. The mechanism of CO2 chemisorption on zigzag carbon active sites: A computational chemistry study. Carbon, 43(5), 907–915.
   Web of Science ®Google Scholar
• Radovic, L.R. 2009. Active sites in graphene and the mechanism of CO2 formation in carbon oxidation. J. Am. Chem. Soc., 131, 17166–17175.
   PubMed Web of Science ®Google Scholar
• Samaras, P., Diamadopoulos, E., and Sakellaropoulos, P. 1996. The effect of mineral matter and pyrolysis conditions on the gasification of Greek lignite by carbon dioxide. Fuel, 75(9), 1108–1114.
   Web of Science ®Google Scholar
• Sendt, K., and Haynes, B.S. 2007. Density functional study of the chemisorption of O2 across two rings of the armchair surface of graphite. J. Phys. Chem. C, 111, 5465–5473.
   Web of Science ®Google Scholar
• Skodras, G., and Sakellaropoulos, G.P. 2002. Mineral matter effects in lignite gasification. Fuel Process. Technol., 77–78, 151–158.
   Web of Science ®Google Scholar
• Spliethoff, H. 2010. Power Generation from Solid Fuels, Springer Media, Berlin, Germany.
   Google Scholar
• Struis, R.P.W.J., Von Scala, C., Stucki, S., and Prins, R. 2002. Gasification reactivity of charcoal with CO2. Part II: Metal catalysis as a function of conversion. Chem. Eng. Sci., 57, 3593–3602.
   Web of Science ®Google Scholar
• Tanaka, S., U-emura, T., Ishizaki, K., Nagayoshi, K., Ikenaga, N., Ohme, H., and Suzuki, T. 1995. CO2 gasification of iron-loaded carbons: Activation of the iron catalyst with CO. Energy Fuels, 9, 45–52.
   Web of Science ®Google Scholar
• Wijaya, N., and Zhang, L. 2011. A critical review of coal demineralization and its implication on understanding the speciation of organically bound metals and submicrometer mineral grains in coal. Energy Fuels, 25(1), 1–16.
   Web of Science ®Google Scholar
• Ye, D.P., Agnew, J.B., and Zhang, D.K. 1998. Gasification of a South Australian low-rank coal with carbon dioxide and steam: Kinetics and reactivity studies. Fuel, 77(11), 1209–1219.
   Web of Science ®Google Scholar
• Yu, J., Tian, F.-J., Chow, M.C., Mckenzie, L.J., and Li, C.-Z. 2006. Effect of iron on the gasification of Victorian brown coal with steam: enhancement of hydrogen production. Fuel, 85(2), 127–133.
   Web of Science ®Google Scholar
• Zhu, Z., Lu, G.Q., Finnerty, J., and Yang, R.T. 2003. Electronic structure methods applied to gas–carbon reactions. Carbon, 41(4), 635–658.
   Web of Science ®Google Scholar