Gas/Solid Interfaces Group in Donostia - San Sebastián

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dynamics and reactivity of gas-phase molecules at surfaces

brief overview

In general terms, understanding and mastering the physics and chemistry of adsorption processes at nanostructures and surfaces is a basic requirement for the full development of nanoscience and nano-technology. Metal surfaces are effective chemical agents capable of adsorbing and/or dissociating molecules impinging from the gas phase. Industrial processes of enormous economical impact, such as corrosion and heterogeneous catalysis, greatly benefit from recent developments in basic research on this matter. Over the last years, the combination of experimental molecular-beam techniques and refined theoretical calculations based on ab-initio methods have led research on the field to a new stage, in which detailed investigations of the kinetics and dynamics of molecular reactivity at surfaces are possible.

gas/surface dynamics

In the "Gas/Solid Interfaces" group, we are mainly interested in the elementary reactive processes that may happen whenever atoms or small molecules interact with surfaces. When a molecule approaches the surface, intramolecular chemical bonds can break down and new ones be formed with the surface. We use first-principles electronic structure calculations to describe the details of the interaction between the incoming species and the surface through a multidimensional potential energy surface (PES). Once the PES of the system is known, we simulate the dynamics of several processes by solving the classical equations of motion of the nuclei.

We pay particular attention to the non-adiabatic processes and the energy dissipation channels that come into play, because they can drastically change the output of the dynamics. From a theoretical point of view, the description of ground state properties is currently well founded and has proven to be extremely successful in explaining elementary reactive and non-reactive adiabatic processes at surfaces. The description of excited states and the evaluation of energy transfer mechanisms is however still maturing and further developments are needed to reach the same level of detail in the understanding and of accuracy in the quantitative representation.

group members

Maite Alducin, tenured scientist, CFM CSIC-UPV/EHU
Ricardo Díez Muiño, tenured scientist, CFM CSIC-UPV/EHU
J. Iñaki Juaristi, associate professor, CFM CSIC-UPV/EHU
Alejandro Peña, PhD student at UPV/EHU and Université de Bordeaux
Natalia Koval, postdoctoral researcher at the MPC

former group members

Oihana Galparsoro Larraza, PhD student at UPV/EHU and Université de Bordeaux
Ivor Loncaric, PhD student at CFM, CSIC-UPV/EHU
Mohammed Ahmed Nosir, PhD student at CFM, CSIC-UPV/EHU
Dino Novko, PhD student at DIPC
Itziar Goikoetxea, PhD student at CFM, CSIC-UPV/EHU
Gisela A. Bocan, postdoctoral fellow at DIPC
Ludovic Martin-Gondre, postdoctoral fellow at DIPC
Geethalakshmi Rangaswa, postdoctoral fellow at CFM, CSIC-UPV/EHU

selected recent publications

Surface electron density models for accurate ab initio molecular dynamics with electronic friction
D. Novko, M. Blanco-Rey, M. Alducin, and J.I. Juaristi
Phys. Rev. B 92, 245435 (2016)

Ab initio molecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces
D. Novko, M. Blanco-Rey, J.I. Juaristi, and M. Alducin
Phys. Rev. B (Rapid Comm.) 92, 201411 (2015)

Femtosecond-laser-driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110)
I. Loncaric M. Alducin, P. Saalfrank, and J. I. Juaristi
Phys. Rev. B 93, 014301 (2016)

Surface strain improves molecular adsorption but hampers dissociation for N2 on the Fe/W(110) surface
I. Goikoetxea, J. I. Juaristi, R. Díez Muiño, and M. Alducin
Phys. Rev. Lett., 112, 156101 (2014)
Read also CFM-Highlight

Electronic friction dominates hydrogen hot atom relaxation on Pd(100)
M. Blanco-Rey, J. I. Juaristi, R. Díez Muiño, H. F. Busnengo, G.-J. Kroes, and M. Alducin
Phys. Rev. Lett., 112, 103203 (2014)
Read also CFM-Highlight

Role of physisorption states in molecular scattering: A semilocal density-functional theory study on O2/Ag(111)
I. Goikoetxea, J. Meyer, J. I. Juaristi, M. Alducin, and K. Reuter
Phys. Rev. Lett., 112, 156101 (2014)
Read also CFM-Highlight

Efficient N2 formation on Ag(111) by Eley-Rideal recombination of hyperthermal atoms
M. Blanco-Rey, E. Díaz, G. A. Bocan, R. Díez Muiño, M. Alducin, and J. I. Juaristi
J. Phys. Chem. Lett. 4, 3704 (2013)
DOI: 10.1021/jz401850h

Competition between electron and phonon excitations in the scattering of nitrogen atoms and molecules off Tungsten and Silver metal surfaces
L. Martin-Gondre, M. Alducin, G. A. Bocan, R. Díez Muiño, and J. I. Juaristi
Phys. Rev. Lett. 108, 096101 (2012)

other representative references

Dynamics of gas/surface interactions: Atomic-level understanding of scattering processes at surfaces
Edited by R. Díez Muiño and H. F. Busnengo
'Springer Series of Surface Sciences' vol. 50 (Springer, Berlin 2013), ISBN 978-3-642-32954-8.

Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces
J. I. Juaristi, M. Alducin, R. Díez Muiño, H. F. Busnengo, and A. Salin
Phys. Rev. Lett. 100, 116102 (2008).

Why N2 molecules with thermal energy abundantly dissociate on W(100) and not on W(110)
M. Alducin, R. Díez Muiño, H. F. Busnengo, and A. Salin
Phys. Rev. Lett. 97, 056102 (2006).