Adsorption of pairs of NOx molecules on single-walled carbon nanotubes and formation of NO + NO3 from NO2

Surface Science

Volumn 603, Issue 21, 2009, Pages 3234-3238

  Dai, Jiayu ^a   Giannozzi, Paolo ^b,c   Yuan, Jianmin ^a  

^a NATIONAL UNIVERSITY OF DEFENSE TECHNOLOGY   (China)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c UNIVERSITY OF UDINE   (Italy)

Author keywords

Density functional theory; Gas adsorption; SWCNTs

Indexed keywords

ADSORPTION ENERGIES; CARBON ATOMS; FIRST PRINCIPLE CALCULATIONS; LOCAL CURVATURE; SWCNTS;

CARBON NANOTUBES; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; MOLECULES; SURFACE REACTIONS; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 70349978546     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.09.010     Document Type: Article

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