Eulanest CERENH2 Final Meeting

Eulanest is a collaborative project funded in the frame of the FP6 ERA-Net program.

CERIUM-BASED CATALYSTS FOR THE PURIFICATION OF HYDROGEN FROM RENEWABLE SOURCES: A THEORETICAL AND EXPERIMENTAL APPROACH OF THE STRUCTURE-REACTIVITY RELATIONSHIPS

Abstract

Enhancing long term relationships of European and Latin American researchers for the development of non-conventional more efficient catalytic material for the purification of molecular hydrogen from renewable sources

The concerns about global warming have increased the interest in energy sources that can reduce the net carbon dioxide emissions, such as the use of hydrogen (H2) as energy vector in fuel cell operated devices.

The main objective of the project is to contribute to a deep understanding of non-conventional and more efficient catalytic materials in the purification of molecular hydrogen, produced by renewable organic sources, by combining experimental results with theoretical calculations.

The achievement of the project relies on the unique and complementary multidisciplinary expertise of the European and Latin American teams involved. All the groups possess world-known expertise on oxide based

catalysts for multiple applications, and some of them have already successfully

worked together in similar systems (previous collaborations: Argentina-France, France-Spain, Argentina-Spain).

Program

	Monday	Tuesday	Wednesday	Thursday	Friday
Location
8:30-9:00	Opening
09:00-11:00	VB lecture I - Philippe C. HIBERTY Qualitative Valence Bond theory VB lecture II - Philippe C. HIBERTY Overview of ab initio Valence Bond methods	VB lecture V - David L. COOPER Spin-Coupled VB and CASVB methods and their applications VB lecture VI - Sason S. SHAIK Valence Bond diagrams for chemical reactivity - part 1	Extension lecture I - Markus REIHER Modern Multi-Determinantal Total-State Wave Functions and their Relation to One-Electron Pictures like Valence Bond Theory Extension lecture II - Jean-Paul MALRIEU VB reading of CASSCF and post CASSCF wave functions. The work of dynamical correlation	Short talks	Short talks
11:00-11:30	BREAK	BREAK	BREAK	BREAK	BREAK
11:30-12:30	VB lecture III - Wei WU Post-VBSCF methods including dynamical correlation	VB lecture VII - Sason S. SHAIK Valence Bond diagrams for chemical reactivity - part 2	Extension lecture III - Clark LANDIS VB reading from Natural Bond Orbital (NBO) analysis	Short talks	Short talk
12:30-14:30	Lunch	Lunch	Lunch	Lunch	12:30-14:00 Lunch
14:30-15:30	VB lecture IV - Peifeng SU Practical guide for VB calculations	VB lecture VIII - Yirong MO Block-localized wavefunction (BLW) method and its applications	Extension lecture IV - F. Matthias BICKELHAUPT MO Theory: Ally or Competitor of VB Theory?	Free time	14:00-17:00 "hands-on" labs
15:30-18:30	Free discussions and "hands-on" labs	Free discussions and "hands-on" labs	Free discussions and "hands-on" labs	Free time	17:00 - Closing
19:30	Restaurant suggestions	Restaurant suggestions	Restaurant suggestions	Restaurant suggestions