Gas-surface reaction dynamics

C. Crespos, G. Volpilhac, P. Larregaray, L. Bonnet, J-C. Rayez
PhD Students: L. Martin (EADS grant), E. Quintas (La Havane - Bordeaux)

• Modelling of elementary mecanisms of gas / surface reaction

Atomic and molecular adsorptions, Eley-Rideal and Langmuir-Hinshelwood recombination
Examples:
- Study of the dissociative adsorption of molecular N2 on a tungsten surface
- Determination of potential energy surfaces for gas / surface reactions (Modified Shepard algorithm)


Applications :
- Heterogeneous catalysis (H2/Pd, CH4/Ni)
- Plasma / Surface interactions (ITER project, atmospheric reentries)

Collaborations :
EADS Astrium (Bordeaux), ENS Lyon, CTP (Barcelona and San Sebastian),
Leiden(The Netherlands), Rosario (Argentina)

Selection of recent articles:
P.N. Abufager, C. Crespos, H.F. Busnengo
Modified Shepard interpolation method applied to trapping mediated adsorption dynamics
Phys. Chem. Chem. Phys., 2007, 9, 2258.

C. Crespos, H.-D. Meyer, R. Mowrey, G.J. Kroes
Multi-configuration time-dependent Hartree method applied to molecular dissociation on surfaces: H2 on Pt(111)
J. Chem. Phys., 2006, 124, 074706.

C. Crespos, L. Martin, P. Larregaray, J.C. Rayez, E. Arquis, D. Conte,B. van Ootegem
Contribution to the microscopic description of heterogeneous chemistry at the surface of thermal protection systems of re-entry vehicles
Proceeding 1st International ARA Days 2006.

C. Crespos, M .A. Collins, E. Pijper, G.J. Kroes
Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction
J. Chem. Phys., 2004, 120, 2392.

C. Crespos, H .F. Busnengo, W . Dong, A.Salin
Analysis of H2 dissociation dynamics on the Pd(111) surface.
J. Chem. Phys., 2001, 114, 10954.