Subject: CAT96 Program

From: [email-masked] (Josep M. Ricart)
Date: Fri, 24 May 1996 18:09:13 +0200 (DFT)

Dear Colleague:
We would like to announce the final program for the "6th International
Conference on Theoretical Aspects of Heterogeneous Catalysis", to be
held in Tarragona (SPAIN) from 2nd June to 7th June 1996.
More information: [email-masked]
Web: http://www.quimica.urv.es/~cat96/cat96.html (with abstracts)

                  CAT96 PROGRAM SCHEDULE  (PROVISIONAL)

                          Sunday, June 2, 1996
                          --------------------
 9:00 - 13:00   Registration
13:00 - 15:30 	Lunch
15:30 - 19:30   Registration and free time
19:30 - 20:30   Welcome
20:30 - 22:00	Dinner

                          Monday, June 3, 1996
                          --------------------
Session 1 Chairman: P. S. Bagus
9:00 - 10:00	Conference opening
(I0)   J.  Monge (Madrid, Spain):
Heterogeneous catalysis in the oil refining industry: Present and future.

10:00 - 11:00	
(I1)  W.A. Goddard III(*), F. Faglioni, C. Brandow and C. Kankel (Pasadena, USA):
Mechanism of catalytic reactions from ab initio calculations on clusters
and surfaces.

11:00 - 11:30	Coffee

Session 2 Chairman: J. Sauer
11:30 - 12:30
(I2)  U. Wahlgren (Stockholm, Sweden):	
Model studies of reactions on metal surfaces.

12:30 - 13:00
(C1)  G. Blyholder (Fayetteville, USA):
Theoretical approach to metal-support interaction on CO/Rh/SiO2.

13:00  - 15:30	Lunch
	
Session 3  Chairman: W. A. Goddard III
15:30 - 16:30
(I3)  M. Grunze(*)  and A. Pertsin (Heidelberg, Germany):
Theoretical and experimental studies of the structure in self-assembling
organic adsorbates.

16:30-17:30	
(I4) P. S. Bagus (Barcelona, Spain):
The electronic structure of oxides and the interaction of oxide surfaces
with adsorbates: Analysis of ab initio wave functions.

17:30 - 18:00  Coffee
	
Session 4  Chairman:  H. Haber
18:00 - 18:30	
(C2)  P. Kratzer(*), B. Hammer and J. J. Norskov (Lyngny, Denmark):
A theoretical study of CH4 dissociation on pure and gold-alloyed Ni(111)
surfaces.	

18:30 - 19:00	
(C3)  M. E. Grillo(*) and M. M. Ramirez de Agudelo (Caracas, Venezuela):
Structure and initial interaction of butane and butene isomers in a
Pt/H-Mordenite catalyst.

19:00 - 19:30
(C4)  I. I. Zakharov(*), I.V. Yudanov and A. N. Startsev (Novosibirsk, Russia):
Ab initio study of hydrodesulfurization active centers involving Ni in d6
state.

20:30 - 22:00   Dinner

                            Tuesday, June 4, 1996
                            ---------------------
Session 5  Chairman: D. King
9:00 - 10:00	
(I5) D.W. Goodman (Texas, USA):
Surface spectroscopic studies of model supported-metal catalysts.

10:00 - 11:00
(I6)  P. Paredes-Olivera, E. M. Patrito, H. Sellers(*) and E. Shustorovich
      (Brookings, USA):
Thermodynamic and ab Initio calculations of properties of chemisorbed ions
and application to adsorbed sulfur oxide anions.

11:00 - 11:30 Coffee

Session 6  Chairman:  G. Blyholder
11:30 - 12:00	
(C5)  P. Sautet(*) and J. F. Paul (Lyon, France):
Chemisorption and transformation of hydrocarbons molecules on a
Pd(111)surface: a periodic density functional study.

12:00 - 12:30
(C6)  M. Witko(*), A. Michalak and  K. Hermann  (Krakov, Poland):
Rehybridization of small hydrocarbon molecules on the Cu(111) surface:
ab initio cluster model studies.

12:30 - 13:00
(C7)  A. M. Marquez(*) and J. F. Sanz (Sevilla, Spain):
Structure of a mononuclear Re catalyst supported on MgO. An ab initio study.	

13:00 -  15:30	Lunch

Session 7  Chairman:  M. Grunze
15:30 - 16:30	
(I7)  M. Salmeron (Berkeley, USA):
Application of the STM to surface chemistry and catalysis studies.

16:30 - 17:00
(C8)  K. Jug(*) and G. Geudtner (Hannover, Germany):
Comparative studies on the adsorption of small molecules at NaCl
and MgO surfaces.

17:00 - 17:30
(C9)  H. Yang (Raleigh, USA):
Ab initio embedding studies of chemisorption on metal surfaces.

17:30 - 19:30   Poster Session - 1   (P1 - P33)

20:30 - 22:00 	Dinner

                          Wednesday June 5, 1996
                          ----------------------
Session 8  Chairman: D. W. Goodman
9:00 - 10:00
(I8)  D. King ( Cambridge, UK):
Mechanistic control of a biphasic catalytic reactions: ammonia oxidation
on Pt(100).

10:00 - 11:00 
(I9)  G. Pacchioni (Milano, Italy):
Electric field effects in heterogeneous catalysis.

11:00 - 11:30	Coffee

Session 9  Chairman:  R. Dovesi
11:30 - 12:00
(C10) P. E. Hoggan (Caen, France):
Theoretical study of metal oxide catalyst selectivity: hydration versus
hydrolysis of e. g. isopropanol and methylbutynol.

12:00 - 12:30
(C11) E. Broclawik (Krakov, Poland):
Quantum chemical description of the activation of a hydrocarbon 
molecule on a metallic active site.

12:30 - 13:00
(C12) H. Sellers and E. Shustorovich(*) (NY, USA):
Chemistry of sulfur oxides on transition metal surfaces: BOC-MP analysis.

13:00 - 15:30   Lunch.
15:30 - 19:30   Excursion to Poblet.
20:30 - 22:00   Dinner.

                            Thursday, June 6, 1996
                            ----------------------	
Session 10  Chairman: G. Pacchioni
9:00 - 10:00
(I10) J. Sauer (Berlin, Germany):
Interaction of NH3, H2O and CH3OH with broensted sites on zeolite surfaces.
Ab initio studies.

10:00 - 11:00
(I11) K. Hermann (Berlin, Germany):
Active sites and reactive chemisorption of molecules at metal and oxide
surfaces.

11:00 - 11:30	Coffee
	
Session 11   Chairman: O. Gropen
11:30 - 12:00
(C13) J. D. Head  (Haway, USA):
Are the adsorbate structures on Al surfaces prototypes for catalytic systems?

12:00 - 12:30
(C14) G. M. Zhidomirov(*), A. L. Yakovlev, K. M. Neyman and N. Rosch
     (Novisibirsk, Russia):
Electron-Deficient metal particles in zeolites: A density functional
cluster model study.

12:30 - 13:00
(C15) L. G. M. Pettersson(*), M. A. Nygren and M. Nyberg (Stockholm, Sweden)
Modelling of chemisorption and reactions on metal oxide surfaces.

13:00 -  15:30	Lunch

Session 12  Chairman:  U. Wahlgren
15:30 - 16:30
(I12) F. Ruette(*), A. Sierraalta, M. Sanchez and F. Poveda  (Caracas,
      Venezuela):
Theoretical simulation of hydrotreatment reactions for oil components.

16:30 - 17:00
(C16) J. Haber(*) and M. Witko (Krakov, Poland):
Activation of C-H bond: Quantum chemical studies.

17:00 - 17:30
(C17) P.M. Esteves, C.J.A. Mota and M.A.Chaer Nascimento(*) (Rio de Janeiro,
Brazil): Structure and energetics of carbocations adsorbed on zeolites.

17:30 - 19:00   Poster Session - 2   (P34 -P67)

21:00 - ...	Conference Dinner

                             Friday, June 7, 1996
                             --------------------	
Session 13  Chairman:  K. Hermann
9:00 - 10:00
(I13) R. Dovesi (Torino, Italy):
A periodic ab initio approach to chemisorption and its comparison with
cluster models.

10:00 - 11:00
(I14) O. Gropen  (Tromso, Norway):
Methods for calculations of chemisorption of small molecules on heavy metal
clusters.

11:00 - 11:30	Coffee
	
Session 14  Chairman:  M. Salmeron
11:30 - 12:00
(C18) F. Delbecq(*) and P. Sautet (Lyon, France):
Electronic and chemisorptive properties of transition metal alloys:
a general trends.

12:00 - 12:30
(C19) A. P. J. Jansen (Eindhoven, The Netherlands):
Monte Carlo simulations of oscillations.

12:30 - 13:00
(C20) A. Alvarado (Parsippany, USA):
Recent Advances in the application of computational chemistry 
techniques to industrial catalysis research.	

13:00 -  15:30	Lunch

Session 15  Chairman:  K. Jug
15:30 - 16:30
(I15) M. C. Asensio (Madrid, Spain & Orsay, France):
Adsorbate structure determination using Synchrotron Radiation
Photoelectron Diffraction.

16:30 - 17:00
(C21) F. Cora(*) and C. R. A. Catlow (London, UK):
Supported oxide overlayers: a link between macroscopic and
microscopic properties.

17:00 - 17:30
(C22) T. Kluner(*), J. J. Freund, J. Freitag and V. Staemmler (Bochum, Germany):
Laser-induced desorption of NO from NiO(100): ab initio- and
wave packet calculations.

17:30 - 20:00   Guided visit to Tarragona.
20:00 - 21:00   Concluding remarks and reception at the URV University.
21:30 -         Dinner
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