The mechanism of O 2adsorption and O 2dissociation on W(111) surface: A density functional theory study

Journal of Computational and Theoretical Nanoscience

Volumn 8, Issue 12, 2011, Pages 2434-2438

  Weng, Meng Hsiung ^a   Hsieh, Jin Yuan ^b   Ju, Shin Pon ^a   Chang, Jee Gong ^c   Chen, Hsin Tsung ^d   Chen, Hui Lung ^e   Lin, Jenn Sen ^f   Yang, Hsi Wen ^f   Lee, Wen Jay ^c  

^a NATIONAL SUN YAT SEN UNIVERSITY   (Taiwan)

^b MINGHSIN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Taiwan)

^c NATIONAL CENTER FOR HIGH PERFORMANCE COMPUTING   (Taiwan)

^d CHUNG YUAN CHRISTIAN UNIVERSITY   (Taiwan)

^e CHINESE CULTURE UNIVERSITY   (Taiwan)

^f NATIONAL UNITED UNIVERSITY   (Taiwan)

Author keywords

Adsorption; DFT; Dissociation; Oxygen molecule; Tungsten

Indexed keywords

A-DENSITY; ADSORPTION ENERGIES; ADSORPTION MODES; ADSORPTION SITE; DFT; DISSOCIATION BARRIER; INTERACTION ENERGIES; MINIMUM ENERGY; NUDGED ELASTIC BAND; OXYGEN MOLECULE; PROJECTOR AUGMENTED WAVES; TRANSITION STATE;

DISSOCIATION; MOLECULES; TUNGSTEN;

ADSORPTION;

EID: 84863040737     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2011.1975     Document Type: Article

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