A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption

Journal of Physics Condensed Matter

Volumn 22, Issue 26, 2010, Pages

  Karhánek, David ^a   Bučcko, Tomáš ^a   Hafner, Jürgen ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; AB INITIO; ASYMMETRIC CONFIGURATIONS; ATOMIC HYDROGEN; BRIDGE SITES; DENSITY FUNCTIONALS; EXOTHERMIC PROCESS; GASPHASE; H-BONDS; METASTABLE ADSORPTION; MOLECULAR AND DISSOCIATIVE ADSORPTION; PT(111); SURFACE NORMALS; THIOLATES; WEAK POLARIZATION; BLUESHIFTS; DEFORMATION MODES; DENSE MONOLAYERS; EIGEN FREQUENCIES; EIGEN MODES; HIGH-RESOLUTION ELECTRON ENERGY LOSS SPECTROSCOPY; INFRARED SPECTRUM; LASER INDUCED FLUORESCENCE SPECTROSCOPY; MOLECULAR LAYER; PHOTOEMISSION SPECTRA; PHYSISORBED; ROCKING MODES; STRETCHING FREQUENCY; STRETCHING MODES; THEORETICAL PREDICTION; THIOL MONOLAYER; TILTED ADSORPTION; VIBRATIONAL EIGENSTATES; VIBRATIONAL FINE STRUCTURE;

ADSORPTION; DEHYDROGENATION; DISSOCIATION; METHANE; PALLADIUM; PLATINUM; DEFORMATION; DENSITY FUNCTIONAL THEORY; EMISSION SPECTROSCOPY; ENERGY DISSIPATION; FLUORESCENCE SPECTROSCOPY; FORECASTING; MONOLAYERS; WAVE FUNCTIONS;

ATOMS; ELECTRON ENERGY LOSS SPECTROSCOPY;

CARBON; FREE RADICAL; HYDROGEN; METAL; METHANETHIOL; NICKEL; PALLADIUM; PLATINUM; SULFUR; THIOL DERIVATIVE;

ADSORPTION; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; SURFACE PROPERTY; GAS; INFRARED SPECTROPHOTOMETRY; METHODOLOGY;

ADSORPTION; CARBON; COMPUTER SIMULATION; FREE RADICALS; HYDROGEN; METALS; MODELS, CHEMICAL; NICKEL; PALLADIUM; PLATINUM; QUANTUM THEORY; SULFHYDRYL COMPOUNDS; SULFUR; SURFACE PROPERTIES; GASES; SPECTROPHOTOMETRY, INFRARED;

EID: 77955955943     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/26/265005     Document Type: Article

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