1 / 10

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

riona
Download Presentation

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

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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!

More Related