A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics
- Author
- YE XU1 ; GETMAN, Rachel B2 ; SHELTON, William A3 ; SCHNEIDER, William F2 4
[1] Center for Nanophase Materials Sciences and Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, United States
[2] Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, United States
[3] Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, United States
[4] Department of Chemistry and Biochemistry, 182 Fitzpatrick Hall, University of Notre Dame, Notre Dame, IN 46556, United States - Source
PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 39, pp 6009-6018, 10 p ; ref : 74 ref
- Publisher
- Royal Society of Chemistry, Cambridge
- Publication country
- United Kingdom
- Document type
- Article
- Language
- English
- Keyword (fr)
- Agrégat métallique Catalyse Catalyseur Dimension particule Distribution Energie liaison Etude comparative Etude théorique Interaction forte Méthode fonctionnelle densité Oxydation Oxyde d'azote Oxygène Réaction catalytique Réactivité chimique Structure Surface énergie potentielle Transition vibrationnelle 3115E Taille agrégat
- Keyword (en)
- Metal cluster Catalysis Catalyst Particle size Distribution Binding energy Comparative study Theoretical study Strong interaction Density functional method Oxidation Nitrogen oxide Oxygen Catalytic reaction Chemical reactivity Structure Potential energy surfaces Vibrational transition Cluster size
- Keyword (es)
- Agregado metálico Catálisis Catalizador Dimensión partícula Distribución Energía enlace Estudio comparativo Estudio teórico Interacción fuerte Oxidación Nitrógeno óxido Oxígeno Reacción catalítica Reactividad química Estructura Transición vibracional
- Classification
- Pascal
- 001 Exact sciences and technology / 001C Chemistry / 001C01 General and physical chemistry / 001C01A Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry / 001C01A03 Catalysis
- Discipline
- General chemistry and physical chemistry
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 20778741
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1039/b805179h 
https://dx.doi.org/10.1039/b805179h
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