Research group


The aim of the group is to employ atomistic simulations to understand the mechanisms that govern chemical processes in heterogeneous catalysis and other materials that might be appealing due to their ability to extract, store or provide energy. Both the analysis of reaction networks, activity and selectivity issues and the final tests on the stability of the potential materials are fundamental to establish a solid background to determine the potentialities of catalyst candidates for a given chemical transformation.

As for the new energy materials their performance and stability are two of the main goals in our research.

Our collaboration with several experimental groups is of fundamental importance to define and compare models that can later be applied to suggest experiments and new materials to be explored. To this end, the use of massive computational resources, as those provided by the RES-BSC is required. We are thankful to them for these resources that help in placing us as players at the European level.

Topics addressed

  • Atomistic simulations of chemical processes in heterogeneous catalysis.
  • Understanding new energy materials’ performance and stability.


“Advances in the Design of Nanostructured Catalysts for Selective Hydrogenation”
ChemCatChem (2016), 8, 1–33
G. Vilé, D. Albani, N. Almora-Barrios, N. López, J. Pérez-Ramírez

“Understanding and Tuning the Intrinsic Hydrophobicity of Rare-Earth Oxides: A DFT+U Study”
ACS Appl. Mater. Interfaces, (2016) 8, 152–160
G. Carchini, M. García-Melchor, Z. Łodziana, N. López

“NH3 sensing with self-assembled ZnO-nanowire μhP sensors in isothermal and temperature-pulsed mode”
Sensors and Actuators, B: Chemical (2016) 226, 1, 110–117
F. Shao, J.D. Fan, F. Hernández-Ramírez, C. Fàbrega, T. Andreu, A. Cabot, J.D. Prades, N. López, F. Udrea, A. De Luca, S.Z. Ali, J.R. Morante