COLL 482 |
| Sally A. Wasileski and Michael J. Weaver. Department of Chemistry, Purdue University, West Lafayette, IN 47907 |
| The emergence of Density Functional Theory (DFT) for describing the structure and bonding at surfaces enables a detailed quantum-chemical picture of surface- and chemisorbate-dependent bonding to be developed. These calculational models have been expanded to include descriptions of complex electrochemical environments, such as the influence of electrode potential on electrode-chemisorbate vibrational and energetic behavior. However, most computational models of electrochemical systems ignore the solvent molecules bound at the interface, which can have significant impact on chemisorbate binding. The influence of co-adsorbed water on the bonding and vibrational behavior of carbon monoxide adsorbed at a Pt(111) interface, as described by DFT calculations, is presented. |
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Electrochemistry and Surface Science Symposium in Memory of Mike Weaver
Division of Colloid and Surface Chemistry |