Adsorption and dissociation of N2O molecule on Fe(1 1 1) surface: A DFT study

Computational Materials Science

Volumn 50, Issue 12, 2011, Pages 3311-3314

  Wu, Shiuan Yau ^a   Su, Chia Hao ^b   Chang, Jee Gong ^c   Chen, Hsin Tsung ^d   Hou, Chia Hung ^e   Chen, Hui Lung ^f  

^a NATIONAL TAIWAN NORMAL UNIVERSITY   (Taiwan)

^b CHANG GUNG MEMORIAL HOSPITAL   (Taiwan)

^c NATIONAL CENTER FOR HIGH PERFORMANCE COMPUTING   (Taiwan)

^d CHUNG YUAN CHRISTIAN UNIVERSITY   (Taiwan)

^e TUNGHAI UNIVERSITY   (Taiwan)

^f CHINESE CULTURE UNIVERSITY   (Taiwan)

Author keywords

Adsorption; DFT; Dissociation; Fe(1 1 1) surface; N2O

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION GEOMETRIES; BINDING MODES; COMPUTATIONAL RESULTS; DFT; DFT STUDY; DISSOCIATION MECHANISMS; HIGHER-ENERGY BARRIERS; SPIN-POLARIZED DENSITY FUNCTIONAL THEORY;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DISSOCIATION;

ADSORPTION;

EID: 80052028272     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.06.021     Document Type: Article

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