Abstract: The focus of this project is the study of catalysts for the conversion of methane to methanol as a new energy source. The methanol economy may prove to solve the problems that other energy sources create. Transition metals are treasured for their ability to assist with catalyzing reactions, including those which are used in new energy sources such as methanol based. In the past, transition metals have been used for the conversion of methane to methanol. Their catalytic efficiencies of Titanium oxides are modeled and explained based on the compound’s electron structure and how the catalytic efficiency could be improved even more by forcing the catalyst to react with methane in different ways (which are much easier to study computationally than experimentally, due to economic reasons). Catalytic oxidation reactions are crucial for chemical synthesis in pharmaceutical and petrochemicals industries. Prior research results have been controversial regarding the efficiencies of each catalyst. However, the contradictory results are due to inconsistencies of the theoretical and computational models which I reconcile in my model.
References
[1]Wes, Hickman. "Peak Oil and Public Health: Political Common Ground?" ScienceDaily. ScienceDaily, 08 Aug. 2011. Web. 13 June 2013.
[2] Olah, George A., Alain Goeppert, and G. K. Surya. Prakash.Beyond Oil and Gas: The Methanol Economy. Weinheim [an Der Bergstrasse, Germany: Wiley-VCH, 2006. Print.
[3] Kulik, Heather J., and Nicola Marzari. "Electronic Structure and Reactivity of Transition Metal Complexes."Standford.edu. Department of Education, 2010. Web. <http://www.stanford.edu/~hkulik/www/Publications_files/05c14.pdf>.
[4] Božović, Andrea, Stefan Feil, Gregory K. Koyanagi, Albert A. Viggiano, Xinhao Zhang, Maria Schlangen, Helmut Schwarz, and Diethard K. Bohme. "Conversion of Methane to Methanol: Nickel, Palladium, and Platinum (d9) Cations as Catalysts for the Oxidation of Methane by Ozone at Room Temperature."Chemistry - A European Journal16.38 (2010): 11605-1610. Print.
[5] Periana, R. A., D. J. Taube, S. Gamble, H. Taube, T. Satoh, and H. Fujii. "ChemInform Abstract: Platinum Catalysts for the High-Yield Oxidation of Methane to a Methanol Derivative."ChemInform29.29 (1998): No. Print.
[6] Zhang, Rui, and Martin Newcomb. "Laser Flash Photolysis Generation of High-Valent Transition Metal−Oxo Species: Insights from Kinetic Studies in Real Time."Accounts of Chemical Research41.3 (2008): 468-77. Print.
[7] Betley, Theodore A., Qin Wu, Troy Van Voorhis, and Daniel G. Nocera. "Electronic Design Criteria for O−O Bond Formation via Metal−Oxo Complexes."Inorganic Chemistry47.6 (2008): 1849-861. Print.
[8] Metz, Ricardo B. "Methane-to-Methanol Conversion by Gas-Phase Transition Metal Oxide Cations: Experiment and Theory." (n.d.): n. pag. Print.
[9] E. R. Davidson, Adv. Quantum Chem. 6, 235 (1972).
[10] Young, David C. Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: Wiley, 2001. Print.
[11] A. D. Becke, Modern Electronic Structure Theory Part 2 D. R. Yarkony, Ed., 1022,
World Scienti®c, Singapore (1995).
[12] "Advances in electronic structure theory: GAMESS a decade later" M.S.Gordon, M.W.Schmidt pp. 1167-1189, in "Theory and Applications of Computational Chemistry: the first forty years" C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria (editors), Elsevier, Amsterdam, 2005.