FINAL REPORT DOE Award Number: DE-FG07-02ER63485 Title: Overcoming Barriers to the Remediation of Carbon Tetrachloride through Manipulation of Competing Reaction Mechanisms

s and Presentations Bylaska E. J. , Dixon D. A. , Felmy A. R, and P. G. Tratnyek (2003) One-electron reduction of substituted chlorinated methanes: Application of ab initio electronic structure theory. 58th Northwest Regional Meeting of the American Chemical Society, 12-14 June 2003, Bozeman, MT. Tratnyek P. G., Nurmi, J. T., and V. Sarathy (2003) Contaminant degradation with iron nanoparticles Fourth World Congress and 25 International Meeting of the Society of Environmental Toxicology and Chemistry, 14-18 November 2003, Portland, OR. Tratnyek, P. G., J. E. Amonette, and E. J. Bylaska. (2004) Overcoming barriers to the remediation of carbon tetrachloride through manipulation of competing reaction mechanisms. EMSP Vadose Zone Principal Investigators Workshop, Pacific Northwest National Laboratory, Richland, WA, 6-8 May 2003. Tratnyek, P. G., Amonette, J. E., and E. J. Bylaska (2004) Overcoming barriers to the remediation of carbon tetrachloride through manipulation of competing reaction mechanisms; 227th National Meeting of the American Chemical Society, 28 March 1 April 2004, Anaheim, CA, Division of Environmental Chemistry, Preprint Extended Abstracts, Vol. 44, No. 1, pp. 456460. Rosso, K. M., and E. J. Bylaska (2004), Theoretical approaches to electron-transfer chemistry at mineral surfaces: Helping optimize and interpret experimental efforts, Bouyoucos Conference on Electron Transfer and Biogeochemistry at the Clay-Water Interface, San Antonio, January 1417, 2004. Bylaska, E. J., Dupuis, M., and P. G. Tratnyek. (2004) The energetics of the hydrogenolysis, dehydrohalogenation, and hydrolysis of 4,4'-dichloro-diphenyl-trichloroethane from ab initio electronic structure theory, 228th National Meeting of the American Chemical Society, 22-26 August 2004, Philadelphia, PA. Tratnyek, P. G., Nurmi, J. T., and V. Sarathy. (2004) Advantages of nano iron metal for remediation of carbon tetrachloride. Remediation Technologies Development Forum (RTDF), Permeable Reactive Barriers Action Team, Albuquerque, NM, 26-27 October 2004. DE-FG07-02ER63485 (Final Report) 19 Bylaska, E. J., Dupuis, M., and P. G. Tratnyek. (2005) Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes. 229 ACS National Meeting, San Diego, CA, 13-17 March 2005. Sarathy, V., and P. G. Tratnyek (2005) Pathways of carbon tetrachloride remediation by iron nanoparticles. Annual Meeting of the Pacific NW chapter of the Society of Environmental Toxicology and Chemistry, 14-16 April 2005, Fort Townsend, WA. Tratnyek, P. G., Sarathy, V., and B. Bae. (2005) Nanosize effects on the kinetics of contaminant reduction by iron and iron oxides. 229th National Meeting, 28 August – 1 September 2005, Washington, DC, American Chemical Society, 45(2): 673-677. Tratnyek P. G. and Sarathy, V. (2005) Pathways of degradation of carbon tetrachloride using zero-valent iron. 26 Annual Meeting of the Society of Environmental Toxicology and Chemistry, 13-17 November 2005, Baltimore, MD. Amonette, J. E. (2006) Reductive degradation of tetrachloromethane (CCl4) by iron: Progress and prognosis. 231st National Meeting of the American Chemical Society, 26-30 March 2006, Atlanta, GA, Division of Environmental Chemistry, Preprint Extended Abstracts, Vol. 46, No. 1, pp 884-890. Sarathy, V., Nurmi, J. T., Tratnyek, P. G., Baer, D. R., and Amonette, J. E. (2006) Manipulating carbon tetrachloride remediation using nano sized zero valent iron. 231st National Meeting of the American Chemical Society, 26-30 March 2006, Atlanta, GA, Division of Geochemistry, Paper 5-GEOC. Amonette, J. E. (2006) Iron and CCl4: Factors affecting the reaction pathways. Presented at the Telluride Workshop on Iron Redox Chemistry, 27 July 2006, Telluride, CO. Internet Some results of this project are summarized—and products may eventually be disseminated—via the web at http://cgr.ebs.ogi.edu/iron/.