TiO2 photoreduction of CO2 by H2O: A plausible CO2 sequestration model

COMP 114

Anthony K. Rappe, anthony.rappe@colostate.edu, Department of Chemistry, Colorado State University, Fort Collins, CO 80523 and Kyle B. Ford, kbford21@tntech.edu, Department of Chemistry, Tennessee Technological University, Box 5055, Cookeville, TN 38505.
As we move toward a carbon emission constrained economy, commercially viable approaches to CO2 sequestration will be increasingly important. In addition, on either a hydrogen count or energy basis, storing hydrogen in hydrocarbons is one of the most plausible hydrogen storage and transportation models. In order to aid CO2 sequestration and hydrogen storage efforts wavefunction (CASPT2) and density functional methodologies have been used to characterize excited states, intermediates, and transition states for the TiO2 photocatalyzed reduction of CO2 to CH3OH by H2O. CO2 is found to plausibly bind to reduced TiO2 surface sites, and subsequently be reduced with a small classical barrier of 10 kcal/mol. Subsequent steps (formate and formaldehyde reduction) are computed to also have reasonable binding energies and low kinetic barriers.
 

Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007