@article {52,
	title = {Geometry and Electronic Properties of Glycerol Adsorbed on Bare and Transition-Metal Surface-Alloyed Au(111): A Density Functional Theory Study.},
	journal = {Journal of Physical Chemistry C},
	volume = {120},
	year = {2016},
	note = {CAPLUS AN 2015:2083293(Journal; Online Computer File)},
	month = {2016},
	pages = {1749 - 1757},
	publisher = {American Chemical Society},
	abstract = {Quantum chem. calcns. were performed to validate a range of dispersion-cor. functionals to accurately predict and interpret structural, electronic, and vibrational properties of glycerol adsorbed on bare and transition-metal surface-alloyed Au(111) surface.  The optB86b-vdW (van der Waals) was found to have the overall best agreement with expts. concerning lattice const., bulk stress, surface energy, and methanol adsorption among PBE (Perdew-Burke-Ernzerhof), optB88-vdW, optPBE-vdW, vdW-DF (d. functional), vdW-DF2 (d. functional 2nd version), and vdW-BEEF (Bayesian error estn. functional).  Glycerol adsorption energy is found to correlate well with the calcd. d-band center of the transition-metal-contg. Au(111) surface layer.  O-H stretching vibrations are found to be very sensitive of the surface-alloy atom and resulted in large shifts toward lower wavenumbers, when compared to those on bare Au(111).  The latter results clearly show that adsorption of glycerol to surface-alloy atoms can be monitored in situ by IR spectroscopy. [on SciFinder(R)]},
	keywords = {glycerol gold adsorption energy electronic structure},
	isbn = {1932-7447},
	author = {Baltrusaitis, Jonas and Valter, Mikael and Hellman, Anders.}
}
@article {92,
	title = {Photoelectrochemical Hydrogen Production on α-Fe2O3 (0001): Insights from Theory and Experiments.},
	journal = {ChemSusChem},
	volume = {7},
	year = {2014},
	note = {CAPLUS AN 2013:1615047(Journal; Online Computer File)},
	pages = {162 - 171},
	publisher = {Wiley-VCH Verlag GmbH \& Co. KGaA},
	abstract = {The photoelectrochem. (PEC) decompn. of org. compds. in wastewater is investigated by using quantum chem. (DFT) methods to evaluate alternatives to water splitting for the prodn. of renewable and sustainable hydrogen.  Methanol is used as a model org. species for the theor. evaluations of electrolysis on the surface of the widely available semiconductor hematite, α-Fe2O3, a widely studied photocatalyst.  Three different α-Fe2O3 surface terminations were investigated, including the predominant surface found in aq. electrolytes, (OH)3-R.  The PEC oxidn. of methanol is energetically downhill, producing CO2 and protons.  The protons are reduced to hydrogen on the cathode.  Exptl. PEC measurements were also performed for several polyalcoholic compds., glycerol, erythritol, and xylitol, on α-Fe2O3 as the photocatalyst and showed high incident-photon-to-current-efficiencies (IPCE) that were much greater than those of water splitting.  Interestingly, high IPCEs were obsd. for hydrogen prodn. from polyalcs. in the absence of any applied bias, which was not thought to be possible on hematite.  These results support the potential application of PEC for hydrogen prodn. by using widely available hematite for the PEC oxidn. of selected components of org. wastewater present in large quantities from anthropogenic and industrial sources. [on SciFinder(R)]},
	keywords = {photoelectrochem hydrogen prodn iron oxide surface theory expt},
	isbn = {1864-5631},
	author = {Baltrusaitis, Jonas and Hu, Yong-Sheng and McFarland, Eric W. and Hellman, Anders.}
}
