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Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2017, Volume 136, Issue 3, pp. 1 - 11
The CO preferential oxidation (CO-PROX) reaction is the simplest and most cost-effective method to purify reformed H2. We investigated the catalytic... 
Theoretical and Computational Chemistry | Chemistry | Density of states | Cu n Au clusters | Physical Chemistry | Mechanical properties | Atomic/Molecular Structure and Spectra | Catalytic properties | Inorganic Chemistry | CO-PROX | Organic Chemistry
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 07/2015, Volume 40, Issue 26, p. 8330
The mechanism of water gas shift reaction (WGSR; CO + H.sub.2O [right arrow] CO.sub.2 + H.sub.2) catalyzed by nanosized single-atom core-shell clusters have... 
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 07/2015, Volume 40, Issue 26, pp. 8330 - 8340
The mechanism of water gas shift reaction (WGSR; CO + H O → CO  + H ) catalyzed by nanosized single-atom core–shell clusters have been studied using... 
TM@Cu12 core–shell nanoclusters | TOF | WGSR
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2016, Volume 120, Issue 15, pp. 2408 - 2419
Density functional theory (DFT) is employed to study the water–gas shift (WGS) reaction in the gas phase for two complexes, Ru3(CO)12 and Ru­(CO)5. Here we... 
Journal Article
Journal of Cluster Science, ISSN 1040-7278, 03/2016, Volume 27, Issue 2, pp. 523 - 535
We perform density-functional theory calculations to investigate the water-gas-shift (WGS) reaction on Cu sub(6)TM (TM = Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au)... 
Gold | Silver | Catalysts | Clusters | Formates | Nickel | Palladium | Carbon monoxide
Journal Article
Journal of Cluster Science, ISSN 1040-7278, 03/2016, Volume 27, Issue 2, p. 523
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s10876-015-0945-z We... 
Modernism (Art) | Art, Modern | Analysis | Palladium
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 4/2017, Volume 136, Issue 4, pp. 1 - 11
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 01/2016, Volume 41, Issue 4, pp. 2432 - 2446
The reduction of water by CO to form CO and H (Water–Gas Shift Reaction (WGSR)) is an important process catalyzed in homogeneous phase by metal carbonyls. Here... 
Molybdenum and tungsten carbonyl complexes | Water–gas shift reaction | Energetic span | Water-gas shift reaction
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 01/2016, Volume 41, Issue 4, pp. 2432 - 2446
The reduction of water by CO to form CO sub(2) and H sub(2) (Water-Gas Shift Reaction (WGSR)) is an important process catalyzed in homogeneous phase by metal... 
Fermi surfaces | Catalysts | Aluminum | Shift reaction | Mathematical models | Catalysis | Coordination compounds | Carbonyls
Journal Article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), ISSN 1432-881X, 03/2017, Volume 136, Issue 3, p. 1
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s00214-017-2062-6 The CO... 
Hydroxides | Specific gravity | Hydrogen | Analysis | Density functionals | Oxidation-reduction reaction
Journal Article
Journal of Cluster Science, ISSN 1040-7278, 9/2017, Volume 28, Issue 5, pp. 2433 - 2448
Four different mechanistic pathways for Mo(CO)6 and a reaction mechanism for the binuclear species Mo2(CO)10 catalyzed water–gas shift reaction (WGSR) have... 
Chemistry | Mechanisms | Physical Chemistry | Mo(CO) 6 | Density functional theory | Mo 2 (CO) 10 | Catalysis | Inorganic Chemistry | Nanochemistry | Mo(CO) | CO
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 04/2017, Volume 1105, pp. 1 - 13
Preferential oxidation of CO (PROX) is an important reaction for removing CO to a parts-per-million level from the hydrogen-rich stream. Recent experimental... 
Mechanical properties | Catalytic properties | CunTM nanostructures | PROX | TM nanostructures
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 04/2017, Volume 1105, pp. 1 - 13
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 04/2017, Volume 1105, p. 1
Journal Article
Protection of Metals and Physical Chemistry of Surfaces, ISSN 2070-2051, 5/2016, Volume 52, Issue 3, pp. 387 - 398
The mechanism of water-gas shift reaction on the transition metal of Co, Ni, Cu (from the 3d row), Rh, Pd, Ag (from the 4d row), Ir, Pt, and Au (from the 5d... 
Tribology, Corrosion and Coatings | Materials Science, general | Characterization and Evaluation of Materials | Material Science | Metallic Materials | Inorganic Chemistry | Industrial Chemistry/Chemical Engineering
Journal Article
Journal of Cluster Science, ISSN 1040-7278, 09/2017, Volume 28, Issue 5, p. 2433
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s10876-017-1231-z 
Modernism (Art) | Art, Modern | Analysis | Density functionals
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 07/2015, Volume 40, Issue 26, pp. 8330 - 8340
The mechanism of water gas shift reaction (WGSR; CO + H 2 O → CO 2 + H 2 ) catalyzed by nanosized single-atom core-shell clusters have been studied using... 
TM@Cu 12 core-shell nanoclusters | TOF | WGSR | ELECTROCHEMISTRY | HYDROGENATION | MASS-SPECTROMETRIC DETERMINATION | ENERGY & FUELS | STABILITY | NANOCRYSTALS | CHEMISTRY, PHYSICAL | NANOPARTICLES | DISSOCIATION | TRANSITION-METAL ATOMS | SURFACE | TM@Cu-12 core-shell nanoclusters | ENERGIES | SMALL COPPER CLUSTERS
Journal Article
Protection of Metals and Physical Chemistry of Surfaces, ISSN 2070-2051, 05/2016, Volume 52, Issue 3, p. 387
  The mechanism of water-gas shift reaction on the transition metal of Co, Ni, Cu (from the 3d row), Rh, Pd, Ag (from the 4d row), Ir, Pt, and Au (from the 5d... 
Journal Article
Protection of Metals and Physical Chemistry of Surfaces, ISSN 2070-2051, 05/2016, Volume 52, Issue 3, pp. 387 - 398
The mechanism of water-gas shift reaction on the transition metal of Co, Ni, Cu (from the 3d row), Rh, Pd, Ag (from the 4d row), Ir, Pt, and Au (from the 5d... 
Transition metals | Mathematical analysis | Carbon dioxide | Shift reaction | Clusters | Carbon monoxide | Copper | Cobalt
Journal Article
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