Prof. Núria López

Group Leader:

Núria López

Group Administrative Coordinator:

Núria Vendrell

Postdoctoral Researcher:

Dr. Rodrigo García Muelas / Dr. Huu Chuong Nguyën /  Dr. Ranga Rohit Seemakurth / Dr. Nathan Daelman / Dr. Federico Dattila /

PhD Students:

Edvin Fako (until Feb.) / Paulina Pršlja (until Oct.) / Albert Sabadell Rendón / Sergio P. García Carrillo / Jordi Morales Vidal / Julian Geiger / Andrea Ruiz / Pavle Nikačević / Muhammad Saad Naeem / Maria Minotaki / Santiago Morandi

Master Student:

Joshua Arens

System Manager:

Martín Gumbau González


Moisés Àlvarez Moreno


The group of Prof. López studies phenomena (thermo, electro, and photo-catalytic) with theoretical models that integrate Density Functional Theory with microkinetic models and other continuous equations. The group is an expert in complex reaction networks that take place in a large plethora of catalytic materials. The group has a particular interest in introducing statistical techniques (machine learning) in its field of research and they are advocates of open data through the ioChem-BD database.


Determining Structure-Activity Relationships in Oxide Derived Cu-Sn Catalysts During CO2 Electroreduction Using X-Ray Spectroscopy
Pardo Pérez, L. C.; Arndt, A.; Stojkovikj, S.; Ahmet, I. Y.; Arens, J. T.; Dattila, F.; Wendt, R.; Guilherme Buzanich, A.; Radtke, M.; Davies, V.; Höflich, K.; Köhnen, E.; Tockhorn,P.; Golnak R.; Xiao, J.; Schuck, G.; Wollgarten, M.; López, N.; Mayer, M. T.
Adv. Energy Mater. 2021, 2103328

The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes
Monteiro, M. C. O.; Dattila, F.; López, N.; Koper, M. T. M.
COVER | J. Am. Chem. Soc. 2021144 (4), 1589–1602

Revealing the activity of Co3Mo3N and Co3Mo3N0.5 as electrocatalysts for the hydrogen evolution reaction
Sun, Y.; Wang, L.; Guselnikova, O.; Semyonov, O.; Fraser, J.; Zhou, Y.; López, N.; Ganin, A. Y.
J. Mater. Chem. A 202110, 855-861


Lessons learned from urgent computing in Europe: Tackling the COVID-19 pandemic
López, N.; Del Debbio, L.; Baaden, M.; Praprotnik, M.; Grigori, L.; Simões, C.; Bogaerts, S.; Berberich, F.; Lippert, T.; Ignatius, J.; Lavocat, P.; Pineda, O.; Giuffreda, M. G.; Girona, S.; Kranzlmüller, D.; Resch, M. M.; Scipione, G.; Schulthess, T.
PNAS 2021118 (48), e2024891118

Temperature dependent product distribution of electrochemical CO2 reduction on CoTPP/MWCNT Composite
Hossain, M.N.; Prslja, P.; Flox, C.; Muthuswamy, N.; Sainio, J.; Kannan, A.M.; Suominen, M.; Lopez, N.; Kallio, T.
Appl. Catal. B 2021304, 120863

Influence of Oxygen Vacancies and Surface Facets on Water Oxidation Selectivity toward Oxygen or Hydrogen Peroxide with BiVO4Núñez-Rico, J. L.; Nikačević, P.; Hegner, F. S.; Galán-Mascarós, J. R.; López, N.
ACS Catal. 202111, 13416–13422

Structure Sensitivity of Nitrogen–Doped Carbon–Supported Metal Catalysts in Dihalomethane Hydrodehalogenation
Saadun, A: J:; Ruiz–Ferrando, A.; Büchele, S.; Akl, D. F.; López, N.; Pérez–Ramírez, J.
J. Catal. 2021404, 291-305

Understanding the Catalytic Selectivity of Cobalt Hexacyanoferrate toward Oxygen Evolution in Seawater Electrolysis
Hegner, F. S.; Garcés-Pineda, F. A.; González-Cobos, J.; Rodríguez-García, B.; Torréns, M.; Palomares, E.; López, N.; Galán-Mascarós, J. R.
ACS Catal. 202111, 13140–13148

Elucidating the Structure-Dependent Selectivity towards Methane and Ethanol of CuZn in the CO2 Electroreduction using Tailored Cu/ZnO Precatalysts
Behnaz Varandili, S.; Stoian, D.; Vavra, J.; Rossi, K.; Pankhurst, J. R.; Guntern, Y.; Lopez, N.; Buonsanti, R.
Chem. Sci. 202112, 14484-14493,

Modulation of the selectivity of CO2 to CO electroreduction in palladium rich Palladium-Indium nanoparticles
Pavesi, D.; Dattila, F.; Van de Poll, R. C. J.; Anastasiadou, D.; García-Muelas, R.; Figueiredo, M.; Gruter, G. J. M.; López, N.; Koper, M. T. M.; Schouten, K. J. P.
J. Catal. 2021402, 229-237

Photocatalytic water splitting: advantages and challenges
Villa, K.; Galán-Mascarós, J. R.; López, N.; Palomares, E.
Sustain. Energ. Fuels 20215, 4560-4569

Absence of CO2 electroreduction on copper, gold and silver electrodes without metal cations in solution
Monteiro, M. C. O.; Dattila, F:; Hagedoorn, B.; García-Muelas, R.; López N.; Koper, M. T. M.
COVER | Nat. Catal. 20214, 654–662

Cerium Oxides without U: The Role of Many-Electron Correlation
Schäfer, T.; Daelman, N.; López, N.
J. Phys. Chem. Lett. 202112, 6277–6283

Revealing the CO Coverage-Driven C–C Coupling Mechanism for Electrochemical CO2 Reduction on Cu2O Nanocubes via Operando Raman Spectroscopy
Zhan, C.; Dattila, F.; Rettenmaier, C.;Bergmann, A.;Kühl, S.;García-Muelas, R.; López, N.; Roldan Cuenya, B.
ACS Catal. 202111, 7694–7701

Mechanically Constrained Catalytic Mn(CO)3Br Single Sites in a Two-Dimensional Covalent Organic Framework for CO2 Electroreduction in H2O
Dubed Bandomo, G. C.; Sekhar Mondal, S.; Franco, F.; Bucci, A.; Martin-Diaconescu, V.; Ortuño, M. A.; van Langevelde, P. H.; Shafir, A.; López, N.; Lloret-Fillol, J.
COVER | ACS Catal. 202111, 7210–7222

Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques
Pablo‐García, S.; García‐Muelas, R.; Sabadell‐Rendón, A.; López, N.
Wiley Interdiscip. Rev. Comput. Mol. Sci. 202111 (6), e1540

Precursor Nuclearity and Ligand Effects in Atomically‐Dispersed Heterogeneous Iron Catalysts for Alkyne Semi‐Hydrogenation
Faust Akl, D.; Ruiz-Ferrando, A.; Fako, E.; Hauert, R.; Safonova, O.; Mitchell, S.; López, N.; Pérez-Ramírez, J.
ChemCatChem 202113 (14), 3247-3256

Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation
Frei, M. S.; Mondelli, C.; García-Muelas, R.; Morales-Vidal, J.; Philipp, M.; Safonova, O. V.; López, N.; Stewart, J. A.; Curulla Ferré, D.; Pérez-Ramírez, J.
Nat Commun 202112, 1960, DOI: 10.1038/s41467-021-22224-x

Spectroscopic Evidence of Hyponitrite Radical Intermediate in NO Disproportionation at a MOF‐Supported Mononuclear Copper Site
Sun, C.; Yang, L.; Ortuño, M. A.; Wright, A. M.; Chen, T.; Head, A. R.; López, N.; Dincă, M.
Angew. Chem. Int. Ed. 202160 (14), 7845-7850

Emergence of Potential-Controlled Cu-Nanocuboids and Graphene-Covered Cu-Nanocuboids under Operando CO2 Electroreduction
Hai Phan, T.; Banjac, K.; Cometto, F. P.; Dattila, F.; García-Muelas, R.; Raaijman, S. J.; Ye,C.; Koper, M. T. M.; López, N.; Lingenfelder, M.
Nano Lett. 202121 (5), 2059–2065

Push‐pull electronic effects in surface active sites enhance electrocatalytic oxygen evolution on transition metal oxides
Garcés-Pineda, F. A.; Chuong Nguyën, H.; Blasco-Ahicart, M.; García-Tecedor, M.; de Fez Febré, M.; Tang, P. Y.; Arbiol, J.; Giménez, S.; Galan-Mascaros, J. R.; López, N.
ChemSusChem. 202114 (6), 1595-1601

Nuclearity and Host Effects of Carbon‐Supported Platinum Catalysts for Dibromomethane Hydrodebromination
Saadun, A. J.; Kaiser, S. K.; Ruiz‐Ferrando, A.; Pablo‐García, S.; Büchele, S.; Fako, E.; López, N.; Pérez‐Ramírez, J.
Small 202117 (16), 2005234

Stability and Redispersion of Ni Nanoparticles Supported on N-Doped Carbons for the CO2 Electrochemical Reduction
Prslja, P.; López, N.
ACS Catal. 202111, 88–94

Activity differences of rutile and anatase TiO2 polymorphs in catalytic HBr oxidation
Paunović, V.; Rellán-Piñeiro, M.; López, N.; Pérez-Ramírez, J.
Catal. Today 2021369, 221-226


Statistical learning for converging strategies in thermal and electrochemical conversion of small molecules
NCCR Catalysis

Heterogenous Photo(electro)catalysis in Flow using Concentrated Light: modular integrated designs for the production of useful chemicals
Collaborative Projects | Ref: 862453 Web page

Training the next generation of scientists in solar chemicals for a sustainable Europe by hybrid molecule/semiconductor devices
MSCA ITN | Ref: 861151 Web page

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


Theses Supervised

Edvin Fako
January 21th, 2021
Universitat Rovira i Virgili
‘Speciation and Activity of Carbon Based Single Atom Heterogeneous Catalysts for Advanced Synthetic Processes’

Paulina Pršlja
January 28th, 2021
Universitat Rovira i Virgili
‘’Theoretical Studies of Single-Site Catalysts for Efficient Electrochemical CO2 Reduction»



Viral lessons from supercomputing

Flourishing MIT-ICIQ remote internships