Page Personnelle


— Associate Professor (MCF, HDR)
— Researcher in Theoretical Chemistry (ISM - UMR CNRS 5255)
— Teacher at the University of Bordeauxand ENSCBP (INP)
— Coordinator of the International Master Program "Physical Chemistry & Chemical Physics" (PCCP)

Contact
Short CV
Teaching
Research Lines (dynamics of gas-surface interactions)
Publications (peer reviewed papers , divulgation , proccedings , Teaching cooperation )


- Contact

ISM, groupe THEO, Université Bordeaux/CNRS, 351 cours de la libération,
33405 Talence cedex
cedric.crespos@u-bordeaux.fr


- Short CV

— 2016- ... :


- Teaching
— 2007- ... :Quantum Chemistry at Ecole Nationale Supérieure de Chimie Biologie et Physique (ENSCBP)

documents for students


- Research lines _
— Gas/Surface Elementary Processes

heterogeneous processes


- Gas-phase reaction dynamics


- Dynamics of gas-surface interactions

PNG - 52.1 ko
Reaction cross-section for N+N@W(100) ,W(110) Eley Rideal abstraction

In the last years, part of my research activity has been devoted to the theoretical investigation of diatom recombination dynamics at the gas- solid interface. The intimate understanding of such a process is essential for various fields, i.e. interstellar and atmospheric heterogeneous chemistry, plasma-wall interactions (thermonuclear fusion, atmospheric entry). This work requires an important methodological effort. Global potential energy surfaces with sufficient precision need first to be built. Then, the correct description of energy dissipation channels to the surface phonons and electronic excitations of the solid must be challenged.


- Publications

- peer reviewed papers

35— Energy dissipation effects on the adsorption dynamics of N2 on W(100)
A. Peña Torres, H.F. Busnengo, J.I. Juaristi, P. Larrégaray, C. Crespos
J. Phys. Chem. C. (2019) doi : 10.1021/acs.jpcc.8b10173

34— Inelastic Scattering of N2 off W(001) : Reconciling Experiment and Theory at Low Collision Energies
C. Ibarguen, P. Larrégaray, A. Peña Torres, C. Crespos
[J. Phys. Chem. C. (2018) doi : 10.1021/acs.jpcc.8b1035https://pubs.acs.org/doi/10.1021/ac...]

33— Energy dissipation to tungsten surface upon Hot-Atoms and Eley Rideal recombination of H2
O. Galparsoro, A. Martinez, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
Phys. Chem. Chem. Phys. (2018) 20,21334-21344

32— Dynamics of N2 sticking on W(100) : The decisive role of van der Waals interactions
A. Pena Torres, H.F. Busnengo, J. I. Juaristi, P. Larrégaray, C. Crespos
Phys. Chem. Chem. Phys. (2018) 20, 19326-19331

31— Hot-Atoms Abstraction Dynamics of Hydrogen from Tungsten Surfaces : The Role of Surface Structure
O. Galparsoro, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
J. Chem. Phys. (2017), doi : 10.1063/1.4997127

30— Stereodynamics of diatom formation through Eley-Rideal Abstraction
O. Galparsoro, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
J. Phys. Chem. C (2017), doi : 10.1021/acs.jpcc.7b06529

29— Classical Molecule-Surface Scattering in a Quantum Spirit : Application to H2/Pd(111)Non Activated Scattering
C.Crespos, J. Decock, P. Larregaray, L. Bonnet
J. Phys. Chem. C (2017), doi : 10.1021/acs.jpcc.7b04829

28— Hydrogen Abstraction from Metal Surfaces : When Electron-Hole Pair Excitations Strongly Affect Hot- Atom Recombination
O. Galparsoro, R. Pétuya, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
Phys. Chem. Chem. Phys. (2016) 18, 31378-31383

27— Energy Dissipation to Tungsten Surfaces upon Eley–Rideal Recombination of N2 and H2
O. Galparsoro, R. Pétuya, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
J. Phys. Chem. C (2015), doi : 10.1021/acs.jpcc.5b04286

26— Isotope Effects in Eley–Rideal and Hot-Atom Abstraction Dynamics of Hydrogen from Tungsten (100) and (110) Surfaces
R. Pétuya, M. A. Nosir, C. Crespos, R. Díez Muiño, and P. Larrégaray
J. Phys. Chem. C (2015), doi : 10.1021/acs.jpcc.5b03693

25— Scattering of atomic hydrogen off a H-covered W(110) surface : Hot-atom versus Eley-Rideal abstraction dynamics
R. Pétuya, P. Larrégaray, C. Crespos, P. Aurel, H.F. Busnengo and A. E. Martinez
J. Phys. Chem. C (2015), doi : 10.1021/jp511847w

24— Revisiting the non reactive scattering of N2 off W(100) : On the influence of the scattering azimuth on in-plane angular distributions
R. Petuya, P.-A. Plötz, C. Crespos, P. Larregaray
J. Phys. Chem C. (2014) 118, 21904-21910

23— Dynamics of H2 Eley-Rideal abstraction from W(110) : sensitivity to the representation of the molecule-surface potential
R. Petuya, P. Larregaray, C. Crespos, H.F. Busnengo and A. Martinez
J. Chem. Phys. (2014) 141, 024701

22— Influence of surface symmetry on the onset of Nitrogen Eley-Rideal recombination on tungsten
E.Quintas-Sanchez, P. Larregaray, C. Crespos
J. Phys. Chem. C., (2014) 118 (23), pp 12224–12229

21— Comparative theoretical study of H2 Eley-Rideal recombination dynamics on W(100) and W(110)
R. Pétuya, C. Crespos, E. Quintas-Sanchez, and P. Larrégaray,
J. Phys. Chem C., (2014) 118 (22), pp 11704–11710

20— Estudio teorico del mecanismo Eley-Rideal en la recombinacion de nitrogeno sobre tungsten(110)
E.Quintas-Sanchez, P. Larregaray, C. Crespos, A. Perez-Mellor
Rev. Cub. Fis. (2013) 30, 66

19— Surface temperature effects on the dynamics of N2 Eley-Rideal recombination on W(100)
E.Quintas-Sanchez, P. Larregaray, C. Crespos, J.-C. Rayez, L. Martin-Gondre and J.Rubayo-Soneira
J. Chem. Phys. (2013) 138, 024706

18— Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100)
E.Quintas-Sanchez, P. Larregaray, C. Crespos, L. Martin-Gondre, J.Rubayo-Soneira and J.-C. Rayez
J. Chem. Phys. (2012) 137, 064709

17— Quasi-classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces
V. Moron, L. Martin-Gondre, C. Crespos, P. Larregaray, P. Gamallo and R. Sayos
Comp. Theo. Chem., (2012) 990, 132-143

16— Recombination and chemical energy accommodation coefficientsfrom chemical dynamics simulations : O/O2 mixtures reacting overa β−cristobalite (001) surface
V. Moron, P.Gamallo, L. Martin-Gondre, C. Crespos, P. Larregaray, R. Sayos
Phys. Chem. Chem. Phys. doi : 10.1039/c1cp20828d

15— Seccion eficaz Eley-Rideal en la recombinacion de nitrogeno en tungsteno(100)
L. Barrios-Herrera, E. Quintas-Sánchez, L. Martin-Gondre, P. Larrégaray, C. Crespos, J. Rubayo-Soneira, J-C. Rayez
Rev. Cub. Fis, (2011) Vol. 28, No. 1, Pag. 61-65

14— Dynamics simulation of N2 scattering onto W(100,110) surfaces : a stringent test for the recently developed global FPLEPS potential energy surface
L. Martin-Gondre, C. Crespos, P. Larregaray, J.-C. Rayez, B. van Ootegem, D.Conte
J. Chem. Phys. (2010), 132, 204501

13— Detailed description of the flexible periodic London-Eyring-Polanyi-Sato potential energy surface
L. Martin-Gondre, C. Crespos, P. Larregaray, J.-C. Rayez, B. van Ootegem, D.Conte,
Chem. Phys. (2010), 367, 136-147

12— Is the LEPS potential accurate enough to investigate the dissociation of diatomic molecules on surfaces ?
L. Martin-Gondre, C. Crespos, P. Larregaray, J.-C. Rayez, B. van Ootegem, D.Conte
Chem. Phys. Lett. (2009), 471, 136

11— Phase-index problem in the semiclassical description of molecular collisions (correction vol 78, 062713,2008).
L. Bonnet, and C. Crespos,
Phys. Rev. A (2009), 80, 059903.

10— Phase-index problem in the semiclassical description of molecular collisions.
L. Bonnet, and C. Crespos,
Phys. Rev. A (2008), 78, 062713.

9— DFT study of dissociative adsorption of hydrogen sulfide on Cu(111) and Au(111).
P.N. Abufager*, P. G. Lustenberg, C. Crespos, and H.F. Busnengo,
Langmuir (2008), 24, 14022.

8— Modified Shepard interpolation method applied to trapping mediated adsorption dynamics (correction vol. 9, 2258, 2007).
P.N. Abufager, C. Crespos*, and H.F. Busnengo,
Phys. Chem. Chem. Phys. (2007), 9, 2293.

7— Modified Shepard interpolation method applied to trapping mediated adsorption dynamics.
P.N. Abufager, C. Crespos*, and H.F. Busnengo,
Phys. Chem. Chem. Phys. (2007), 9, 2258.

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

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

4— Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction : H2 + Pt(111).
C. Crespos*, M .A. Collins, E. Pijper, and G.J. Kroes,
Chem. Phys. Lett. (2003), 376, 566.

3— Classical dynamics of dissociative adsorption for a non activated system : role of the zero point energy.
H.F Busnengo, C. Crespos*, W . Dong, A. Salin, and J.-C. Rayez,
J. Chem. Phys. (2002), 116, 9005.

2— Role of orientational forces in non-activated molecular dissociation on a metal surface.
H.F Busnengo, C. Crespos*, W . Dong, A. Salin, and J.-C. Rayez,
Phys. Rev. B (2001), 63, 041402 (Rapid Communications).

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


- Book chapters

2— Potential Energy Surfaces for the Dynamics of Elementary Gas-Surface Processes
P. Gamallo, L. Martin-Gondre, R. Sayos, C. Crespos, and P. Larregaray
in “Dynamics of Gas-Surface Interactions : Atomic-level Understanding of Scattering Processes at Surfaces”. Springer series in surfaces sciences, ed. H.F. Busnengo and R. Diez-Muino, Springer-Verlag, 2013

1— Reactive and non-reactive scattering of molecules from surfaces
C. Crespos, R. van Harrevelt, and G. J. Kroes
in “Multidimensional Quantum Dynamics, MCTDH theory and applications”.
ed. H.D. Meyer, F. Gatti, and G.A. Worth
ISBN 978-3-527-32018-9, Wiley - VCH, Weinheim (2009)


- proceedings

5— Réactivité élémentaire gaz/solide à l’échelle moléculaire
C. Crespos, P. Larregaray, L. Martin, J.C. Rayez, E.Q. Sanchez
Proceedings 7èmes journées du Réseau Plasmas Froids, Bonascre, 29 Sept. - 2 Oct. 2009

4— Contribution to the microscopic description of heterogeneous chemistry at the surface of thermal protection systems of re-entry vehicles
C. Crespos, P. Larregaray, L. Martin, J.C. Rayez, E. Arquis, E. Conte, B. van Ootegem
Proceedings of the 1st international ARA days, ARA, Arcachon 3-6 July 2006

3— Improvements on catalycity determination by numerical and experimental crossing
B. van Ootegem, D. Conte,P. Tran, P. Vervisch,Ph. Regnier, C. Crespos, P. Larregaray, L. Martin, J.C. Rayez
Proceedings of the 5th European Workshop on thermal protection systems and hot structures, Noordwijk, The Netherlands, ESA SP -631, August 2006, ISBN 92-9092-942-1

2— Improvements on catalycity determination by numerical and experimental crossing
B. van Ootegem, D. Conte,P. Tran, P. Vervisch,Ph. Regnier, C. Crespos, P. Larregaray, L. Martin, J.C. Rayez
Proceedings of the 1st International ARA Days, Arcachon, 3-6 July 2006.

1— EADS-ST approach on catalycity determination/
B. Van Ootegem, D. Conte, N. Sauvage, Ph. Tran, P. Vervisch, A. Desportes, P. Regnier, C. Crespos, P. Larrégaray, J.-C. Rayez, E. Arquis, N. Perron
Proceedings of the 4th International Symposium on Atmosphéric Vehicles and Systems, Arcachon 21-23 March 2005, AAAF


- divulgation

1— VER/VEP Véhicules expérimentaux et d’exploration planétaire
P. Larregaray, C. Crespos, J.-C. Rayez
Bordeaux 1 recherche n°6, Avril 2007, Le Pôle AESE
http://www.u-bordeaux1.fr/fileadmin...





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