Abstract: DFT study of electrostatic interactions of CO and NO adsorbed on Pt(111) with uniform external electric field and co-adsorbate dipoles (22nd North American Catalysis Society Meeting)

Tuesday, June 7, 2011

Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )

Prashant Deshlahra¹, Jonathan Conway¹, William F. Schneider² and Eduardo E. Wolf¹, (1)Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, (2)Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN

Changes in adsorption energies and vibrational spectra of CO and NO on Pt (111) at low and high coverage are calculated in the presence of electric field. The effect of uniform external electric field is compared with the effect of a co-adsorbed molecule inducing a local electric field.

Extended Abstracts:

NACS2010_DFT_electric_field_coverage.pdf (422.4KB) - Extended Abstract

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P-Tu-86 DFT study of electrostatic interactions of CO and NO adsorbed on Pt(111) with uniform external electric field and co-adsorbate dipoles