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Computational Study of the Reduction of Carbon Dioxide by Iron Modified TiO 2

Computational Study of the Reduction of Carbon Dioxide by Iron Modified TiO 2. By: Meghan Moloney Mentor: Dr. Jean M. Andino. Space Grant Symposium April 21, 2012. Problem. The Greenhouse Effect. Background. TiO 2 as a photocatalyst TiO 2 has a band gap of about 3.2 eV

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Computational Study of the Reduction of Carbon Dioxide by Iron Modified TiO 2

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  1. Computational Study of the Reduction of Carbon Dioxide by Iron Modified TiO2 By: Meghan Moloney Mentor: Dr. Jean M. Andino Space Grant Symposium April 21, 2012

  2. Problem The Greenhouse Effect

  3. Background TiO2 as a photocatalyst • TiO2 has a band gap of about 3.2 eV • Ultraviolet (UV) light (<400 nm), has enough energy to promote an electron across the band gap.1 • Iron modification-may shift band gap to visible light range (1)Linsebigler, A. L.; Lu, G. Q.; Yates, J. T.: PHOTOCATALYSIS ON TIO2 SURFACES - PRINCIPLES, MECHANISMS, AND SELECTED RESULTS. Chemical Reviews1995, 95, 735-758.

  4. Methodology • Gaussian03 program package • Density Functional Theory (DFT) • Neutral/Negative modeling

  5. Results-Neutral Anatase (101) A B D C E

  6. Results-Neutral Anatase (101) Table 1. Adsorption energy (eV) of CO2 on the cluster and charge on CO2 for each bonding configuration. Table 2. Vibrational frequencies (cm-1) of bending (ν2), symmetric stretching (ν1) and asymmetric stretching (ν3) for CO2 on each bonding configuration. (2) He, H.; Zapol, P.; Curtiss, L. A.: A Theoretical Study of CO(2) Anions on Anatase (101) Surface. Journal of Physical Chemistry C2010, 114, 21474-21481.

  7. Results-Neutral Brookite (210) A B E D C

  8. Results-Neutral Brookite (210) Table 3. Adsorption energy (eV) of CO2 on the cluster and charge on CO2 for each bonding configuration. Table 4. Vibrational frequencies (cm-1) of bending (ν2), symmetric stretching (ν1) and asymmetric stretching (ν3) for CO2 on each bonding configuration. (3) Rodriquez,M; Peng,X; Liu,L; Li,Y; Andino,J: A Density Functional Theory and Experimental Study of CO2 Interaction with Brookite TiO2. Submitted.

  9. Conclusions • Neutral Anatase & Neutral Brookite • As expected, none of the configurations yield the anticipated first step to CO2 reduction (the CO2 anion). • Anatase with Fe modification yields 2 additional bonding configurations with CO2 than without the modification. • Brookite with Fe modification yields more favorable CO2 adsorption than without the modification. • Future Work • Negative anatase (101) & Negative brookite (210) with Fe modification

  10. Thank You!

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