Prof. Núria López
Group Leader:
Núria López
Group Administrative Coordinator:
Núria Vendrell
Postdoctoral Researcher:
Rodrigo García-Muelas (until April) / Federico Dattila (until February) / Ranga Rohit Seemakurthi / Zan Lian / Vanshree Parey / Hind Benzidi / Albert Sabadell Rendón (mid December)
PhD Students:
Albert Sabadell Rendón (until mid-December) / Sergio P. García Carrillo (until August) / Jordi Morales Vidal / Julian Geiger / Andrea Ruiz / Pavle Nikačević / Maria Minotaki / Santiago Morandi / Enric Ibáñez / Muhammad Saad Naeem / Pol Sanz / Oliver Loveday
Summer fellow
Zarko Ivkovic
Visiting students
Francesca Lorenzutti / Maryam Toufani / Yuting Li / Tim Renninholzt
Summary
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.
Publications
Reply to: On the role of metal cations in CO2 electrocatalytic reduction
Dattila, F.; Monteiro, M. C. O.; Koper, M. T. M.; López, N.
Nat. Catal. 2022, 979–981
Chiral Seeded Growth of Gold Nanorods Into 4-Fold Twisted Nanoparticles with Plasmonic Optical Activity
Ni, B.; Mychinko, M.; Gómez-Graña, S.; Morales-Vidal, J.; Obelleiro-Liz, M.; Heyvaert, W.; Vila-Liarte, D.; Zhuo, X.; Albrecht, W.; Zheng, G.; González-Rubio, G.; Taboada, J. M.; Obelleiro, F.; López, N.; Pérez-Juste, J.; Pastoriza-Santos, I.; Cölfen, H.; Bals, S.; Liz-Marzán, L. M.
Adv. Mater. 2022, 34 (44)
Water electrolysis
Shih, A.J.; Monteiro, M. C. O.; Dattila,F.; Pavesi, D.; Philips, M.; da Silva, A. H. M.; Vos, R.E.; Ojha, K.; Park, s.; van der Heijden, O.; Marcandalli, G.; Goyal, A.; Villalba, M.; Chen, X.; Gunasooriya, G. T. K. K.; McCrum, I.; Mom, R.; López, N.; Koper, M. T. M.
Nat Rev Methods Primers 2022
MORE PUBLICATIONS
Catalytic Synergies in Bimetallic Ru-Pt Single–Atom Catalysts via Speciation Control
Giulimondi, V.; Ruiz–Ferrando, A.; Clark, A. H.; Kaiser, S. K.; Krumeich, F.; Martín, A. J.; López, N.; Pérez–Ramírez, J.
Adv. Funct. Mater. 2022, 2206513
The role of crystal facets and disorder on photoelectrosynthesis
Pastor, E.; Montañés, L.; Gutiérrez-Blanco, A.; Hegner, F. S.; Mesa, C. A.; López, N.; Giménez, S.
Nanoscale 2022
Data-driven models for ground and excited states for Single Atoms on Ceria
Geiger, J.; Sabadell-Rendón, A.; Daelman, N.; López, N.
Computational Materials 2022, 8, 171
Coupling Metal and Support Redox Terms in Single-Atom Catalysts
Geiger, J.; López, N.
Phys. Chem. C 2022
CO2 Conversion on N-Doped Carbon Catalysts via Thermo- and Electrocatalysis: Role of C–NOx Moieties
Hursán, D.; Ábel, M.; Baán, K.; Fako, E.; Samu, G. F.; Chuong Nguyën, H.; López, N.; Atanassov, P.; Kónya Z.; Sápi, A.; Janáky, C.
ACS Catal. 2022, 12, 10127–10140
Long-chain hydrocarbons by CO2 electroreduction using polarized nickel catalysts
Zhou, Y.; Martín, A. J.; Dattila, F.; Xi, S.; López, N.; Pérez-Ramírez, J.; Siang Yeo, B.
Nat. Catal. 2022
Elucidation of Metal Local Environments in Single-Atom Catalysts Based on Carbon Nitrides
Büchele, S.; Yakimov, A.; Collins, S. M.; Ruiz-Ferrando, A.; Chen, Z.; Willinger, E.; Kepaptsoglou, D. M.; Ramasse, W. M.; Müller, C. R.; Safonova, O. V.; López, N.; Copéret, C.; Pérez-Ramírez, J.; Mitchell, S.
Small 2022, 2202080
Mixed excitonic nature in water-oxidized BiVO 4 surfaces with defects
Steinitz-Eliyahu, R.; Hernangómez-Pérez, D.; Hegner, F. S.; Nikačević, P.; López, N.; Refaely-Abramson, S.
Phys. Rev. Mater. 2022, 065402
Lowering the Water Oxidation Overpotential by Spin-Crossover in Cobalt Hexacyanoferrate
Hegner, F. S.; Galán-Mascarós, J. R.; López, N.
Phys. Chem. Lett. 2022, 13, 4104–4110
Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination
Kaiser, S. K.; Fako, E.; Surin, I.; Krumeich, F.; Kondratenko, V. A.; Kondratenko, E. V.; Clark, A. H.; López, N.; Pérez-Ramírez, J.
Nat. Nanotechnol. 2022
Modeling Operando Electrochemical CO2 Reduction
Dattila, F.; Rohit Seemakurthi, R.; Zhou, Y.; López, N.
Chem. Rev. 2022
Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In2O3-Catalyzed CO2 Hydrogenation
Pinheiro Araújo, T.; Morales-Vidal, J.; Zou, T.; García-Muelas, R.; Willi, P. O.; Engel, K. M.; Safonova, O. V.; Akl, D. F.; Krumeich, F.; Grass, R. N.; Mondelli, C.; López, N.; Pérez-Ramírez, J.
Adv. Energy Mater. 2022, 12 (14), 2103707
Automated Image Analysis for Single-Atom Detection in Catalytic Materials by Transmission Electron Microscopy
Mitchell, S.; Parés, F.; Faust Akl, D.; Collins, S. M.; Kepaptsoglou, D. M.; Ramasse, Q. M.; Garcia-Gasulla, D.; Pérez-Ramírez, J.; López, N.
Am. Chem. Soc. 2022
Highly Stable and Reactive Platinum Single Atoms on Oxygen Plasma-Functionalized CeO2 Surfaces: Nanostructuring and Peroxo Effects
Shaikhutdinov, S.; Wan, W.; Geiger, J.; Berdunov, N.; Lopez Luna, M.; Wee Chee, S.; Daelman, N.; López, N.; Roldan Cuenya, B.
Angew. Chem. Int. Ed. 2022
Determining Structure-Activity Relationships in Oxide Derived CuSn 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. 2022, 12, 2103328
Electrically Tunable Reactivity of Substrate-Supported Cobalt Oxide Nanocrystals
Sánchez-Grande, A.; Chuong Nguyën,H.; Lauwaet, K.; Rodríguez-Fernández, J.; Carrasco, E:; Cirera, B.; Sun, Z.; Urgel, J. I.; Miranda, R.; Lauritsen, J. V.; Gallego, J. M.; López, N.; Écija, D.
Small 2022, 18 (12), 2106407
Generalizing Performance Equations in Heterogeneous Catalysis from Hybrid Data and Statistical Learning
Pablo-García, S.; Sabadell-Rendón, A.; Saadun, A. J.; Morandi, S.; Pérez-Ramírez, J.; López, N.
ACS Catal. 2022, 12, 1581–1594
Mechanistic routes toward C3 products in copper-catalysed CO2 electroreduction
Pablo-García, S.; Veenstra, F. L. P.; Rui Lin Ting, L.; García-Muelas, R.; Dattila, F.; Martín, A. J.; Siang Yeo, B.; Pérez-Ramírez, J.; López, N.
COVER Catal. Sci. Technol. 2022, 12, 409-417
Projects
Statistical learning for converging strategies in thermal and electrochemical conversion of small molecules
National Centres of Competence in Research (NCCR), Swiss National Science Foundation
NCCR Catalysis
Smart characterization of heterogeneous catalysts: EXAFS for Single Atom Catalyst
National Centres of Competence in Research (NCCR), Swiss National Science Foundation
NCCR Catalysis
FlowPhotoChem
Heterogenous Photo(electro)catalysis in Flow using Concentrated Light: modular integrated designs for the production of useful chemicals
Collaborative Projects | Ref: 862453 Web page
SOLAR2CHEM
Training the next generation of scientists in solar chemicals for a sustainable Europe by hybrid molecule/semiconductor devices
MSCA ITN | Ref: 861151 Web page
SIMATEC
Simulations of materials with applications in Energy and Catalysis
MCINN I Ref: RTI2018-101394-B-100
SMELT
“Simulaciones de la dinámica de materiales en procesos foto-electro-catalíticos”
MCINN PID2021-122516OB-I00 SMELT
OHPERA
Optimised Halide Perovskite nanocrystalline based Electrolyser for clean, robust, efficient and decentralised production of H2
Ref. 01071010-OHPERA
SGR (AGAUR) 2021 SGR 01155
Theoretical Heterogeneous Catalysis Group (T-HeCat)
Theses Supervised
Sergio Pablo García Carrillo
July 11, 2022
Universitat Rovira i Virgili
Development and Mechanistic Study of Well-defined Catalysts for the CO2 and H2O Reduction Reactions
Albert Sabadell Rendón
December 12, 2022
Universitat Rovira i Virgili
Interpretable models to explain Heterogeneous Catalysis
Features
Sustainable Methanol team wins RSC’s 2022 John Jeyes Award
https://www.iciq.org/sustainable-methanol-team-wins-rscs-2022-john-jeyes-award/
How to avoid mercury in PVC production
https://www.iciq.org/how-to-avoid-mercury-in-pvc-production/
ACS recommends ioChem-BD
https://www.iciq.org/acs-recommends-iochem-bd/