CATALYSIS, ENERGY AND ENVIRONMENT
Description
inWhat are the mechanisms of crucial chemical processes in energy conversion? Computational chemistry modelling can help in the design of new catalytic materials that can be crucial for electricity production in fuel-cell systems, as well as the catalysts involved in the activation of CO2 and chemical or electrochemical conversion into useful molecules such as methane, ethylene or ethanol. Furthermore, theoretical approaches could also provide valuable insights into the mechanisms of the oil-water-rock interactions involved in the enhancement of oil recovery.
IQTC GROUPS + RESEARCHERS
• Nanoclusters and Nanostructured Materials: Stefan Bromley
• Reactivity of Nanostructures: Konstantin Neyman, Albert Bruix
• Dynamics of Chemical Reactions and Complex Systems: Miguel Gonzalez
• Electronic Structure: Gabriel Aullón, Jesus Jover, Roc Matheu
• Applied Computational Chemistry & Molecular Modelling: Ramon Sayos, Jordi Bonet, Pablo Gamallo, Fermín Huarte, Alexandra Plesu
• Computational Materials Science Laboratory: Francesc Illas, Ángel Morales, Francesc Viñes
• Biophysical Chemistry of Macromolecules and Colloids: Xavier Giménez
Highlight Publications
Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis: a DFT modeling
R. Farris, B.V. Merinov, A. Bruix, K.M. Neyman.
J. Chem. Phys. 160 (2024) 124706 (1-9).
Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts
H. Prats, S. Posada-Pérez, J. A. Rodríguez, R. Sayós, F. Illas.
ACS Catal., 9 (2019) 9117-9126.
Pressure selection for non-reactive and reactive pressure-swing distillation
D. Bahamon, A. Díaz-Márquez, P. Gamallo, L. F. Vega.
Chem. Eng. J., 324 (2018) 458.
Ion-pair formation in neutral potassium-neutral pyrimidine collisions: electron transfer experiments
A. M. Mendes; B. Pamplona, S. Kumar; F. Ferreira da Silva, A. Aguilar, G. García, M. C. Bacchus_Montabonel, P. Limao-Vieira.
Front. Chem., 7 (2019) 157.
Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
G. Alonso, E. López, F. Huarte-Larrañaga, R. Sayós, H. Prats and P. Gamallo. Journal of CO2 Utilization 54 (2021) 101777 (1-8).
Rotational energy relaxation quantum dynamics of a diatomic molecule in a superfluid helium nanodroplet and study of the hydrogen isotopes case
M. Blancafort-Jorquera, A. Vila, M. González.
Phys. Chem. Chem. Phys., 21 (2019) 21007.
Grazynes: carbon-based two-dimensional composites with anisotropic properties
S. Kamalinahad, F. Viñes, P. Gamallo.
J. Phys. Chem. C 123 (2019) 27140.