A density functional theory study of spectroscopic and thermodynamic properties of surfacic hydrides on Ru (0001) model surface: The influence of the coordination modes and the coverage

Journal of Physical Chemistry C

Volumn 115, Issue 5, 2011, Pages 2169-2178

  Del Rosal, Iker ^a   Truflandier, Lionel ^b   Poteau, Romuald ^a   Gerber, Iann C ^a  

^a UNIVERSITÉ DE TOULOUSE   (France)

^b UNIVERSITY AT BUFFALO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

3-FOLD SYMMETRY; A-DENSITY; ADSORPTION ENERGIES; BULK METALS; COORDINATION MODES; COVERAGE RATE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT STUDY; FINITE-SIZE MODELS; H NMR SPECTRA; HYDROGENATION REACTIONS; KINETIC AND THERMODYNAMIC PARAMETERS; METALLIC NANOPARTICLES; MODEL SURFACE; MODERATE VALUE; MONOLAYER COVERAGE; MULTI-STEP; NUMBER OF DEGREES OF FREEDOM; OLEFIN HYDROGENATION; RU NANOPARTICLES; RU(0001); RUTHENIUM NANOPARTICLES; SLAB MODEL; SPECTRAL ASSIGNMENTS; SPECTROSCOPIC PROPERTY; SPECTROSCOPIC TECHNIQUE; THERMODYNAMIC CONDITIONS;

ADSORPTION; DENSITY FUNCTIONAL THEORY; DEUTERIUM COMPOUNDS; HYDRIDES; HYDROGENATION; MONOLAYERS; NANOPARTICLES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OLEFINS; ORGANOMETALLICS; PHASE DIAGRAMS; RESONANCE; RUTHENIUM; SURFACE REACTIONS; THERMODYNAMIC PROPERTIES;

NUCLEAR MAGNETIC RESONANCE;

EID: 79952677671     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp110090e     Document Type: Article

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