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Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

Understanding Structure and Functions of Reducible Oxide Systems- A Challenge for Theory and Experiment

Dr. Maria Veronica Ganduglia Pirovano, Institute of Catalysis and Petrochemistry, Madrid
Prof. Konstantin Neyman, ICREA and Universidad de Barcelona
Prof. Ruben Perez, Universidad Autonoma de Madrid

DATE OF EVENT : 20/06/2011       DURATION : 4 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza
URL : http://www.cecam.org/workshop-533.html


The objective of this workshop is to bring together leading researchers working in the field of ceria-based systems for heterogeneous catalysis to discuss their views and research findings. Recent years have seen a tremendously growing interest among theoreticians and experimentalists in understanding the fundamental physical and chemical properties of ceria-based catalysts. Each of these communities has a lot to offer to each other: theoreticians produce theoretical models that are proved for consistency with experimental knowledge for well-defined model catalysts and powder catalysts and thus help to bridge the gap between them. However, theoreticians need precise experimental data to verify and calibrate their methods. This workshop aims to explore and strengthen the connections between theory and experiment and to provide a forum for exchanging ideas in the theoretical modelling of ceria containing catalytic materials in particular. The organizers believe that establishing and deepening these connections are a key ingredient to future success in research and that they will definitely result in further exciting developments in the field. Sharing accumulated knowledge and ideas will be of benefit to the field and will trigger the scientific community to propose the topics that should be tackled from research perspective in the future.

Various contributions are foreseen from prospective authors. This includes theoretical and experimental aspects of the properties of ceria-based catalysts.

This workshop will explore a range of topics including:
-f-electron systems: the quest for improved functionals and accurate methods

• Wavefunction-based methods
• Hybrid DFT
• Quasiparticle GW-approach

-Modelling and experimental studies of ceria surfaces• near-surface oxygen defects

• surface electronic structure
• adsorption and reactivity

-Modelling and experimental studies of ceria-supported metal and transition-metal-oxide model catalysts

• structure and properties
• metal-oxide and oxide-oxide interactions
• adsorption and reactivity

-Modelling and experimental studies on ceria and mixed metal-oxide nanoparticles

• structure and properties
• oxygen defects
• the effect of the support particle size
• adsorption and reactivity