Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction

Journal of Molecular Modeling

Volumn 20, Issue 9, 2014, Pages 1-11

  Pascucci, B ^a   Otero, G S ^a   Belelli, P G ^a   Illas, F ^b   Branda, M M ^a  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Adsorption; Catalysts; Dft D; Metal nanoparticles

Indexed keywords

CARBON MONOXIDE; CUPRIC ION NANOPARTICLE; GOLD NANOPARTICLE; NANOPARTICLE; NITROGEN DIOXIDE; SILVER NANOPARTICLE; UNCLASSIFIED DRUG; CARBON DIOXIDE; COPPER; GOLD; METAL NANOPARTICLE; NITRIC OXIDE; SILVER;

ADSORPTION; ARTICLE; CHEMICAL INTERACTION; COMPARATIVE STUDY; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; OXIDATION; REDUCTION; CATALYSIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENERGY TRANSFER; OXIDATION REDUCTION REACTION; STRUCTURE ACTIVITY RELATION; SURFACE PROPERTY;

ADSORPTION; CARBON DIOXIDE; CARBON MONOXIDE; CATALYSIS; COMPUTER SIMULATION; COPPER; ENERGY TRANSFER; GOLD; METAL NANOPARTICLES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NITRIC OXIDE; NITROGEN DIOXIDE; OXIDATION-REDUCTION; SILVER; STRUCTURE-ACTIVITY RELATIONSHIP; SURFACE PROPERTIES;

EID: 84919921825     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2448-5     Document Type: Article

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