CO2 adsorption on polar surfaces of ZnO

Journal of Molecular Modeling

Volumn 19, Issue 5, 2013, Pages 2069-2078

  Farias, Sergio A S ^a   Longo, E ^b   Gargano, R ^a   Martins, João B L ^a  

^a UNIVERSITY OF BRASILIA   (Brazil)

^b Instituto de Química ^*  (Brazil)

Author keywords

Electronic localization function; First principles; Plane wave; ZnO

Indexed keywords

CARBON DIOXIDE; ZINC OXIDE;

ADSORPTION; ARTICLE; CHEMICAL STRUCTURE; CRYSTALLIZATION; DENSITY FUNCTIONAL THEORY; ELECTRON; ELECTRON TRANSPORT; GEOMETRY; PRIORITY JOURNAL; QUANTUM MECHANICS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; KINETICS; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS;

ADSORPTION; CARBON DIOXIDE; COMPUTER SIMULATION; ELECTRONS; KINETICS; MODELS, CHEMICAL; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS; ZINC OXIDE;

EID: 84886466075     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1636-4     Document Type: Article

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