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 Title: SPECTROSCOPIC INVESTIGATION OF PROTON-COUPLED ELECTRON TRANSFER IN WATER OXIDATION CATALYZED BY A RUTHENIUM COMPLEX, [Ru(tpy)(bpy)(H2O)]2+ Author(s): Duffy, Erin M. Contributor(s): Garand, Etienne; Voss, Jonathan; Marsh, Brett Subject(s): Ions Abstract: The splitting of chem{H_2O} into chem{H_2} and chem{O_2} is an attractive option for alternative energy, but the oxygen evolution step poses a significant challenge. A decades-long effort to produce a suitable water oxidation catalyst (WOC) has made progress on this front, but the precise reaction mechanism of these catalysts is still not well understood. One of the most extensively studied WOCs is chem{[Ru(tpy)(bpy)(H_2O)]}$^{2+}$ (tpy = 2,2�:6,2�-terpyridine, bpy = 2,2�-bipyridine). Presented here are gas-phase infrared spectra of water clusters of chem{[Ru(tpy)(bpy)(OH_2)]}$^{2+}$ and the first intermediate of the catalytic cycle, chem{[Ru(tpy)(bpy)(OH)]}$^{2+}$. In particular, the O-H stretches are used as a probe of solvation strength, and trends in their spectral shifts are examined as a function of cluster size. With the aid of density functional theory (DFT) calculations, these spectra reveal structural changes induced by solvation that provide clear evidence for proton-coupled electron transfer (PCET), in support of proposed mechanisms. Issue Date: 22-Jun-15 Publisher: International Symposium on Molecular Spectroscopy Citation Info: ACS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/79099 Date Available in IDEALS: 2016-01-05
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