Density functional studies of the adsorption and dissociation of NO x (x = 1, 2) molecules on the W(111) surface

Journal of Physical Chemistry C

Volumn 113, Issue 13, 2009, Pages 5300-5307

  Chen, Hsin Tsung ^a,b,c,d,e   Chen, Hui Lung ^a,b,c,d,e   Ju, Shin Pon ^a,b,c,d,e   Musaev, Djamaladdin G ^a,b,c,d,e   Lin, M C ^a,b,c,d,e  

^a EMORY UNIVERSITY   (United States)

^b NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

^c NATIONAL CENTER FOR HIGH PERFORMANCE COMPUTING   (Taiwan)

^d CHINESE CULTURE UNIVERSITY   (Taiwan)

^e NATIONAL SUN YAT SEN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION GEOMETRIES; ADSORPTION STRUCTURES; BOND ACTIVATIONS; BRIDGE SITES; DE OXYGENATIONS; DENSITY-FUNCTIONAL STUDIES; DENSITY-FUNCTIONAL THEORIES; EXOTHERMICITY; NO DISSOCIATIONS; NO MOLECULES; NUDGED ELASTIC BANDS; PERIODIC BOUNDARY CONDITIONS; POTENTIAL ENERGY PROFILES; PROJECTOR-AUGMENTED WAVES; VIBRATIONAL FREQUENCIES;

ADSORPTION; ATOMS; BINDING ENERGY; CHEMICAL BONDS; COORDINATION REACTIONS; DISSOCIATION; MOLECULES; POTENTIAL ENERGY; RATE CONSTANTS;

DENSITY FUNCTIONAL THEORY;

EID: 65249161103     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8102996     Document Type: Article

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