Modelling of Heterogeneous Catalysis

Aleix Comas-Vives, Ramon y Cajal Researcher
Universitat Autònoma de Barcelona


The postdoctoral Juan de la Cierva grants are out. We are welcome to host aplicants to perform research in the field of computational heterogeneous Catalysis. Interested people contact me.

People at all levels (final project degree, master degree, PhD degree and Post-doctoral fellows) are welcome to join our research group. Even if there are no official job advertisements at the moment, feel free to contact for further details about future positions and possible funding options.


June 03, 2019 Aleix Comas @aleixcv


Our paper about the C-C bond formation in FTS has been accepted in ACS Catalysis.

November 11, 2018

Congratulations to Lucas Foppa

He successfully defended his PhD thesis entitled "Small molecule activation on metal nanoparticle catalysts: mechanisms and active sites from first principles". Officially, the first PhD student of the group, who defended at ETH Zurich.

September 01, 2018


Our group started our research activities in the Autonomous University of Barcelona. Previously, as an independent group, we carried our research activities at ETH Zurich from 2014-2018.

Selected Contributions from the group (2012-2018)

  • 1. L. Foppa, M. Iannuzzi, C. Copéret, A. Comas-Vives*. “Adlayer Dynamics Drives CO Activation in Ru-catalyzed Fischer-Tropsch Synthesis, ACS Catalysis 2018, DOI: 10.1021/acscatal.8b01232. Impact Factor: 10.61.

  • 2. L. Foppa, T. Margossian, S. M. Kim, C. Mueller, C. Copéret, K. Larmier,* and A. Comas-Vives*. “Confronting the Role of Ni/Al2O3 Interfaces in Water-Gas Shift and Dry Reforming of Methane” J. Am. Chem. Soc. 2017, 139, 17128-17139. DOI: 10.1021/jacs.7b0898. Number of citations: 11, Impact Factor: 13.04.

  • 3. L. Floryan, A. P. Borosy, F. Nunez-Zarur, A. Comas-Vives* and C. Coperet*. "Strain effect and dual initiation pathway in Cr-III/SiO2 polymerization catalysts from amorphous periodic models". Journal of Catalysis 2017 346, 50. DOI: 10.1016/j.jcat.2016.11.037. Number of citations: 18. Impact Factor: 7.35.

  • 4. K. Larmier, W. C. Liao, S. Tada, E. Lam, R. Verel, A. Bansode, A. Urakawa, A. Comas-Vives* and C. Coperet* "CO2-to-Methanol Hydrogenation on Zirconia-Supported Copper Nanoparticles: Reaction Intermediates and the Role of the Metal-Support Interface" Angewandte Chemie-International Edition 2017 56, 2318. DOI: 10.1002/anie.201610166. Number of citations: 53. Highly cited paper. Impact Factor: 11.71.

  • 5. S. M. Kim, P. M. Abdala, T. Margossian, D. Hosseini, L. Foppa, A. Armutlulu, W. Van Beek, A. Comas-Vives, C. Coperet and C. Muller* "Cooperativity and Dynamics. Increase the Performance of NiFe Dry ReformingCatalysts". Journal of the American Chemical Society 2017 139, 1937. DOI: 10.1021/jacs.6b11487. Number of citations: 38. Highly cited paper. Impact Factor: 13.04

  • 6. L. Foppa, C. Coperet and A. Comas-Vives* "Increased Back-Bonding Explains Step-Edge Reactivity and Particle Size Effect for CO Activation on Ru Nanoparticles". Journal of the American Chemical Society 2016 138, 16655. DOI: 10.1021/jacs.6b08697. Number of citations: 11. Impact Factor: 13.04.

  • 7. A. Comas-Vives*. "Amorphous SiO2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures". Physical Chemistry Chemical Physics 2016 18, 7475. DOI: 10.1039/c6cp00602g. Number of citations: 22. Impact Factor: 4.45

  • 8. A. Comas-Vives, M. Valla, C. Coperet* and P. Sautet*. "Cooperativity between Al Sites Promotes Hydrogen Transfer and Carbon-Carbon Bond Formation upon Dimethyl Ether Activation on Alumina". ACS Central Science 2015 1, 313. DOI: 10.1021/acscentsci.5b00226. Number of citations: 35. Impact Factor (2016): 7.939.

  • 9. P. Wolf, M. Valla, A. J. Rossini, A. Comas-Vives, F. Nunez-Zarur, B. Malaman, A. Lesage, L. Emsley, C. Coperet* and I. Hermans* "NMR Signatures of the Active Sites in Sn-beta Zeolite" Angewandte Chemie-International Edition 2014 53, 10179. DOI: 10.1002/anie.201403905. Number of citations: 84.Impact Factor: 11.26

  • 10. A. Comas-Vives* and G. Ujaque. "Unraveling the Pathway of Gold(I)-Catalyzed Olefin Hydrogenation: An Ionic Mechanism". Journal of the American Chemical Society 2013 135, 1295. DOI: 10.1021/ja305630z Number of citations: 31. Impact Factor: 11.44.