Prof. Núria López

Computational

Group Leader:

Núria López

Group Administrative Coordinator:

Núria Vendrell

Postdoctoral Researcher:

Dr. Rodrigo García Muelas /Dr. Marcos Rellán (until June) / Dr. Huu Chuong Nguyën / Dr. Manuel Ortuño (until Nov.) / Dr. Franziska S. Hegner / Dr. Nathan Daelman / Federico Dattila

PhD Students:

Edvin Fako (until Dec.) / Konstantin Karajovič (until May) / Paulina Pršlja (until Oct.) / Albert Sabadell Rendón / Sergio P. García Carrillo / Jordi Morales Vidal / Julian Geiger / Andrea Ruiz / Pavle Nikačević / Maria Minotaki / Santiago Morandi

Master Student:

Joshua Arens

System Manager:

Martín Gumbau González

Programmer:

Moisés Àlvarez Moreno

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

Tracking the Potential-Controlled Synthesis of Cu-Nanocuboids and Graphene-Covered Cu-Nanocuboids Under Operando CO2 Electroreduction
Hai Phan, T.; Banjac, K. Cometto, F. P.; Dattila, F.; Garcı́a-Muelas, R.; Lopez, N.; Lingenfelder, M.
Chemrxiv 2020

Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction
Dattila, F.; Garcı́a-Muelas, R.; López, N.
ACS Energy Lett. 2020, 5, 3176–3184

Surface Refaceting Mechanism on Cubic Ceria
Yang, C.; Capdevila-Cortada, M.; Dong, C.; Zhou, Y.; Wang, J.; Yu, X.; Nefedov, A.; Heißler, S.; Lopez, N.; Shen, W.; Wöll, C.; Wang, Y.
J. Phys. Chem. Lett. 2020, 11, 7925–7931

MORE PUBLICATIONS

Activation of Copper Species on Carbon Nitride for Enhanced Activity in the Arylation of Amines
Vorobyeva, E.; Gerken, V. C.; Mitchell, S.; Sabadell-Rendón, A.; Hauert, R.; Xi, S.; Borgna, A.; Klose, D.; Collins, S. M.; Midgley, P. A.; Kepaptsoglou, D.M.; Ramasse, Q. M.; Ruiz-Ferrando, A.; Fako, E.; Ortuño, M. A.; Lopez, N.; Carreira, E. M.; Pérez-Ramírez, J.
ACS Catal. 2020

Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper
Rui Ling Ting, L.; Garcia-Muelas, R.; Martin, A. J.; Veenstra, F. L. P.; Tze-Jin Chen, S.; Peng, Y.; Yu Xuan Per, E.; García, S. P.; Lopez, N.; Perez-Ramirez, J.; Siang Yeo, B.
Angew. Chem. Int. Ed. 2020

Enhanced Performance of Zirconium‐Doped Ceria Catalysts for the Methoxycarbonylation of Anilines
Núñez-Rico, J. L.; Rellán-Piñeiro, M.; Puértolas, B.; López, N.; Pérez-Ramírez, J.; Wershofen, S.; Vidal-Ferran, A.
Chem.: Eur. J 2020

Turning chemistry into information for heterogeneous catalysis
Pablo‐García, S.; Álvarez‐Moreno, M.; López, N.
Int. J. Quantum Chem. 2020, e26382

Carrier Induced Modification of Palladium Nanoparticles on Porous Boron Nitride for Alkyne Semi‐Hydrogenation
Büchele, S.; Chen, Z.; Fako, E.; Krumeich, F.; Hauert, R.; Safonova, O. V.; López, N.; Mitchell, S.; Pérez-Ramírez, J.
Angew. Chem. Int. Ed. 2020

Facet-Dependent Electrocatalytic Water Splitting Reaction on CeO2: A DFT+U Study
Wu, T.; López, N.; Vegge, T.; Hansen, H. A.
J. Catal. 2020, 388, 1-10

The role of Fe species on NiOOH in oxygen evolution reactions
López, N.; Zhou, Y.
ACS Catal. 2020, 10, 6254–6261

Au/Pb Interface Allows the Methane Formation Pathway in Carbon Dioxide Electroreduction
Mohsen Ismail, A.; Samu, G. F.; Chuong Nguyën, H.; Csapó, E.; López, N.; Janáky, C.
ACS Catal. 2020, 10, 5681-5690

Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning
Saadun, A. J.; Pablo-Garcia, S.; Paunovic, V.; Li, Q.; Sabadell-Rendón, A.; Kleemann, K.; Krumeich, F.; Lopez, N.; Pérez-Ramírez, J.
ACS Catal. 2020, 10 (11), 6129–6143

Catalytic properties of model supported nanoparticles
Campbell, C. T.; López, N.; Vajda, S.
J. Chem. Phys. 2020, 152, 140401

Activity differences of rutile and anatase TiO2 polymorphs in catalytic HBr oxidation
Paunović, V.; Rellán-Piñeiro, M.; López, N.; Pérez-Ramírez, J.
Catal. Today 2020

Hydrogen Evolution Reaction-From Single Crystal to Single Atom Catalysts
Gutić, S. J.; Dobrota, A. S.; Fako, E.; Skorodumova, N. V.; López, N.; Pašti, I. A.
Catalysts 2020, 10 (3), 290

Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production
Kaiser, S. K.; Fako, E.; Manzocchi, G.; Krumeich, F.; Hauert, R.; Clark, A. H.; Safonova, O. V.; López, N.; Pérez-Ramírez, J.
COVER Nat. Catal. 2020, 3, 376–385

Quasi-degenerate states and their dynamics in oxygen deficient reducible metal oxides
Daelman, N.; Hegner, F. S.; Rellán-Piñeiro, M.; Capdevila-Cortada, M.; García-Muelas, R.; López, N.
J. Chem. Phys. 2020, 152, 050901

Non-redox doping boosts oxygen evolution electrocatalysis on hematite
Chuong Nguyën, H.; Garcés-Pineda, F. A.; de Fez-Febré, M.; Galán-Mascarós,J. R.; López, N.
Chem. Sci. 2020, 11, 2464-2471

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 2020, 18, 100462

Projects

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
Ministerio I Ref: RTI2018-101394-B-100

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

T-HeCat
Theoretical Heterogeneous Catalysis Group
AGAUR | Ref: 2017 SGR 90

A-LEAF
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

POROUS4APP
“Pilot plant production of controlled doped nanoporous carbonaceous materials for energy and catalysis applications”
Collaborative Projects | Ref: 686163 Web page

 

Theses Supervised

Konstantin Karajovič
May 8th, 2020
Universitat Rovira i Virgili
‘’Theoretical Study of Nickel Phosphide ensembles for selective Hydrogenation”

Federico Dattila
December 9th, 2020
Universitat Rovira i Virgili
‘Theoretical Models for the Electrochemical Reduction of CO2 on Copper Catalysts under Working Conditions’

 

Features

ioChem-BD unchained: Scientific Data includes the Open Source platform as Recommended Data Repository
https://www.iciq.org/iochem-bd-unchained-scientific-data-includes-the-open-source-platform-as-recommended-data-repository/

Science is wonderful!
https://www.iciq.org/science-is-wonderful/