C-H bond activation of methane via σ-d interaction on the IrO 2(110) surface: Density functional theory study

Journal of Physical Chemistry C

Volumn 116, Issue 10, 2012, Pages 6367-6370

  Wang, Chia Ching ^a   Siao, Shih Syong ^a   Jiang, Jyh Chiang ^a  

^a NATIONAL TAIWAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; BONDING ORBITALS; CATALYTIC SYSTEM; CH-BOND ACTIVATION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY OF STATE; DESORPTION ENERGY; DISSOCIATION REACTIONS; EXOTHERMIC ENERGY; HYDROGEN ATOM ABSTRACTION; IRIDIUM ATOMS; REACTION BARRIERS; STICKING COEFFICIENTS; STOICHIOMETRIC SURFACES; TURNOVER FREQUENCY;

ADSORPTION; CHEMICAL BONDS; DESORPTION; DISSOCIATION; HYDROGEN; IRIDIUM; METHANE;

SURFACE REACTIONS;

EID: 84863360765     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp300689j     Document Type: Article

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37. 2(110) surface, the surface model was also a 2 × 1 slab model with the same layer thickness and vacuum space in this work; it was calculated using the same computational settings described herein.