Modelling Catalyst Surfaces Using DFT Cluster Calculations
نویسندگان
چکیده
منابع مشابه
Modelling Catalyst Surfaces Using DFT Cluster Calculations
We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO(2), gamma-Al(2)O(3), V(2)O(5)-WO(3)-TiO(2) and Ni/Al(2)O(3). Aspects of the metal oxide surface structure and the stability and structure of metal clusters on the support are discussed as well as the reactivity of surfaces, including their behaviour upon poisoning. It is exemplarily ...
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C. Gutlé, J. L. Heully, J. B. Krieger, and A. Savin Laboratoire de Chimie Théorique, CNRS and Université Pierre et Marie Curie, F-75252 Paris, France Laboratoire de Physique Quantique, Univerité Paul Sabatier, F-31062 Toulouse, France Physics Department, Brooklyn College, CUNY, Brooklyn, New York 11210 Laboratoire de Chimie Théorique, CNRS and Université Pierre et Marie Curie, F-75252 Paris, Fr...
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ژورنال
عنوان ژورنال: International Journal of Molecular Sciences
سال: 2009
ISSN: 1422-0067
DOI: 10.3390/ijms10104310