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CATALYSIS, ENERGY AND ENVIRONMENT


Description

What 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

L. Vega, H. A. Aleksandrov, K. M. Neyman.
Chinese J. Catal., 40 (2019) 1749

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., (2019) 9117-9126.

D. Bahamon, A. Díaz-Márquez, P. Gamallo, L. F. Vega.
Chem. Eng. J., 324 (2018) 458.

A. M. Mendes; B. Pamplona, S. Kumar; F. Ferreira da Silva, A. Aguilar, G. García, M. C. Bacchus_Montabonel, P. Limao-Vieira.
Front. Chem., (2019) 157.

J. M. Anglada, R. Crehuet, A. Solé.
Mol. Phys.117 (2019) 1430.

M. Blancafort-Jorquera, A. Vila, M. González. 
Phys. Chem. Chem. Phys.21 (2019) 21007.

S. Kamalinahad, F. Viñes, P. Gamallo.
J. Phys. Chem. C 123 (2019) 27140.