Prof. Núria López


Group Leader:

Núria López

Group Administrative Coordinator:

Núria Vendrell

Postdoctoral Researcher:

Rodrigo García / Qiang Li / Marcos Rellán / Javier Navarro / Huu Chuong Nguyën / Manuel Ortuño / Yecheng Zhou / Franziska Hegner (since March) / Nathan Daelman (since October)

PhD Students:

Franziska S. Hegner (until January) / Nathan Daelman (until October) / Edvin Fako / Konstantin Karajovič / Paulina Pršlja / Federico Dattila / Albert Sabadell / Sergio P. García / Jordi Morales (since October)

Summer fellow:

Andrea Ruiz (June – Aug.)

Master Student:

Jordi Morales Vidal (until August) / Andrea Ruiz (since October) / Pavle Nikačević

System Manager:

Martín Gumbau González


Moisés Àlvarez Moreno


Tiantian Wu / Asier Rodríguez Muguruza / Pol Febrer  / Minttu Maria Kauppinen  / Pan Li


The group of Prof. López is dedicated to the study of catalytic phenomena by theoretical means. To this end, they use DFT along with microkinetic models and other continuous equations. The group is experienced in studying complex reaction networks that take place in metals, oxides, individual atoms and any type of material that can serve as a catalyst. Recently, the group has expanded its field of research to include electro and photocatalysis.


‘Strategies to break linear scaling relationships’
Pérez-Ramírez, J.; López, N.
Nat. Catal. 2019, 2019, 971–976

‘Computational exploration of NO single-site disproportionation on Fe-MOF-5’
Jover, J.; Brozek, C. K.; Dinca, M.; Lopez, N.
Chem. Mater. 2019, 31 (21), 8875-8885

‘Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals’
García-Muelas, R.; López, N.
Nat. Commun. 2019, 10, 4687 



‘The Versatile Nature of Oxygen Vacancies Inbismuth Vanadate Bulk and (001) Surface’
Hegner, F. S.; Forrer, D.; Galan-Mascaros, J. R.; Lopez, N.; Selloni, A.
J. Phys. Chem. Lett. 2019, 10 (21), 6672-6678

‘The Volcano Trend in Electrocatalytic CO2 Reduction Activity over Atomically-Dispersed Metal Sites on Nitrogen-Doped Carbon’
Li, J.; Prslja, P.; Shinagawa, T.; Martin-Fernandez, A. J.; Krumeich, F.; Artyushkova, K.; Atanassov, P.; Zitolo, A.; Zhou, Y.; García-Muelas, R.; Lopez, N.; Pérez-Ramírez, J.; Jaouen, F.
ACS Catal. 2019, 9 (11), 10426-10439

‘Anchoring of single-platinum-adatoms on cyanographene: Experiment and theory’
Langer, R.; Fako, E.; Błoński, P.; Vavrečka, M.; Bakandritsos, A; Otyepka, M.; López, N.
Appl. Mater. Today 2019

‘Halogen‐Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins’
Zichittella, G.; Scharfe, M.; Puértolas, B.; Paunović, V.; Hemberger, P.; Bodi, A.; Szentmiklósi, L.; López, N.; Pérez‐Ramírez, J.
Angew. Chem. Int. Ed. 2019, 58 (19), 5877-5881

‘Mechanistic origin of the diverging selectivity patterns in catalyzed ethane and ethene oxychlorination’
Scharfe, M.; Zichittella, G.; Kondratenko, V. A.; Kondratenko, E. V.; López, N.; Pérez-Ramírez, J.
J. Catal. 2019, 377, 233-244

‘Reaction mechanisms at the homogeneous–heterogeneous frontier: Insights from first-principles studies on ligand-decorated metal nanoparticles’
Ortuno, M. A.; López, N.
Catal. Sci. Technol. 2019, 9, 5173-5185

‘Boosting Photoelectrochemical Water Oxidation of Hematite in Acidic Electrolytes by Surface State Modification’
Tang, P.Y.; Han, L.J.; Simone Hegner, F.; Paciok, P.; Biset‐Peiró, M.; Du, H.C.; Wei, X.K.; Jin, L.; Xie, H.B.; Shi, Q.; Andreu, T.; Lira‐Cantú, M.; Heggen, M.; Dunin‐Borkowski, R. E.; López, N.; Galán‐Mascarós, J.R.; Ramon Morante, J.; Arbiol, J.
Adv. Energy Mater. 2019, 9 (34), 1901836

‘Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts’
Daelman, N.; Capdevila-Cortada, M.; López, N.
Nat. Mater. 2019, 18, 1215–1221

‘Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation’
Frei, M. S.; Mondelli, C.; García-Muelas, R.; Kley, K. S.; Puértolas, B.; López, N.; Safonova, O. V.; Stewart, J. A.; Curulla Ferré, D.; Pérez-Ramírez, J.
Nat. Commun. 2019, 10, 3377

‘Mechanistic Insights into the Ceria-Catalyzed Synthesis of Carbamates as Polyurethane Precursors’
Puértolas, B.; Rellán-Piñeiro, M.; Núñez-Rico, J. L.; Amrute, A. P; Vidal-Ferran, A.; Lopez, N.; Pérez-Ramírez, J.; Wershofen, S.
ACS Catal. 2019, 9 (9), 7708-7720

‘Direct magnetic enhancement of electrocatalytic water oxidation in alkaline media’
Garcés-Pineda, F. A.; Blasco-Ahicart, M.; Nieto-Castro, D.; López, N.; Galán-Mascarós, J. R.
Nat. Energy 2019, 4, 519–525

‘Chirality Transfer in Gold Nanoparticles by L-Cysteine Amino Acid: A First-Principles Study’
Morales-Vidal, J.; Lopez, N.; Ortuño, M. A.
J. Phys. Chem. C 2019, 123 (22), 13758-13764

‘Gas reactions under intrapore condensation regime within tailored metal–organic framework catalysts’
Agirrezabal-Telleria, I.; Luz, I.; Ortuño, M. A.; Oregui-Bengoechea, M.; Gandarias, I.; López, N.; Lail, M. A.; Soukri, M.
Nat. Commun. 2019, 10, 2076

‘Atom‐by‐Atom Resolution of Structure‐Function Relations over Low‐Nuclearity Metal Catalysts’
Vorobyeva, E.; Fako, E.; Chen, Z.; Collins, S. M.; Johnstone, D.; Midgley, P. A.; Hauert, R.; Safonova, O.; Vilé, G.; López, N.; Mitchell, S.; Pérez-Ramírez, J.
Angew. Chem. Int. Ed. 2019, 131 (26), 8816-8821

‘Enhancing Electrostatic Interactions to Activate Polar Molecules: Ammonia Borane Methanolysis on Cu/Co(OH)2 Nanohybrid’
Chen, Q. Q.; Li, Q.; Hou, C. C.; Wang, C.; Peng, C. Y.; Lopez, N.; Chen, Y.
Catal. Sci. Technol. 2019, 9, 2828-2835

‘Supramolecular Coordination of Pb2+ Defects in Hybrid Lead Halide Perovskite Films Using Truxene Derivatives as Lewis Base Interlayers’
Aktas, E.; Jiménez-López, J.; Rodríguez‐Seco, C.; Pudi, R.; Ortuño, M. A.; López, N.; Palomares, E. J.
ChemPhysChem 2019, 20 (20), 2702-2711

‘Atomically thin metal films on foreign substrates – from lattice mismatch to electrocatalytic activity’
Pasti, I. A.; Fako, E.; Dobrota, A.; Lopez, N.; Skorodumova, N. V.; Mentus, S. V.
ACS Catal. 2019, 9 (4), 3467-3481

‘Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi‐Hydrogenation’
Albani, D.; Karajovic, K.; Tata, B.; Li, Q.; Mitchell, S.; López, N.; Pérez‐Ramírez, J.
ChemcatChem 2019, 11 (1), 457-464

‘Selective Electrochemical Nitrogen Reduction Driven by Hydrogen Bond Interactions at Metal−Ionic Liquid Interfaces’
Ortuño, M. A.; Holloćzki, O.; Kirchner, B.; Loṕez, N.
J. Phys. Chem. Lett. 2019, 10, 513-517

‘Unraveling Charge Transfer in CoFe Prussian Blue Modified BiVO4 Photoanodes’
Moss, B.; Simone Hegner, F.; Corby, S.; Selim, S.; Francàs, L.; López, N.; Giménez, S.; Galán-Mascarós, J. R.; Durrant, J. R.
ACS Energy Lett. 2019, 4, 337-342

‘Controlling the speciation and reactivity of carbon-supported gold nanostructures for catalysed acetylene hydrochlorination’
Kaiser, S. K.; Lin, R.; Mitchell, S.; Fako, E.; Krumeich, F.; Hauert, R.; Safonova, O. V.; Kondratenko, V.A.; Kondratenko, E. V.; Collins, S. M.; Midgley, P. A.; López, N.; Pérez-Ramírez, J.
J. Chem. Sci 2019, 10, 359-369

‘Design of Single Gold Atoms on Nitrogen‐Doped Carbon for Molecular Recognition in Alkyne Semi‐Hydrogenation’
Lin, R.; Albani, D.; Fako, E.; Kaiser, S. K.; Safonova, O. V.; López, N.; Pérez‐Ramírez, J.
Angew. Chem. Int. Ed. 2019, 58 (2), 504-509

‘Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass’
López, N.; García-Muelas, R.; Rellán-Piñeiro, M.; Li, Q.
ChemCatChem 2019, 11 (1), 357-367


Simulations of materials with applications in Energy and Catalysis
Ministerio I Ref: RTI2018-101394-B-100

Electrochemical Conversion of Renewable Electricity into Fuels and Chemicals
MSCA ITN –Web page

Theoretical Heterogeneous Catalysis Group
AGAUR | Ref: 2017 SGR 90

An Artificial Leaf: a photo-electro-catalytic cell from earth-abundant materials for sustainable solar production of CO2-based chemicals and fuels
Collaborative Projects | Ref: 732840 Web page

“Pilot plant production of controlled doped nanoporous carbonaceous materials for energy and catalysis applications”
Collaborative Projects | Ref: 686163 Web page


Theses Supervised

Franziska Hegner
January 25th, 2019
Universitat Rovira i Virgili
‘’Experimental and theoretical investigation of Prussian blue-type catalysts for artificial photosynthesis?

Nathan Daelman
October 17th, 2019
Universitat Rovira i Virgili
‘Theoretical investigations into single-atom catalysts on cerium dioxide: deposition and activation’



Opening up the black box of Heterogeneous Catalysis

Taming defective porous materials for robust and selective heterogeneous catalysis