Prof. Núria López


Group Leader:
Núria López

Postdoctoral Researcher:
Rodrigo García / Qiang Li / Marcos Rellán / Jesús Jover / Javier Navarro / Huu Chuong Nguyën / Manuel Ortuño / Yecheng Zhou /

PhD Students:
Franziska S. Hegner / Nathan Daelman / Edvin Fako / Konstantin Karajovič / Paulina Pršlja / Federico Dattila / Albert Sabadell / Sergio P. García

Summer fellow / Master Student:
Jordi Morales Vidal

System Manager:
Martín Gumbau González

Moisés Àlvarez Moreno

Group Administrative Coordinator:
Núria Vendrell


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.


‘Shape Control in Gold Nanoparticles by N-Containing Ligands: Insights from Density Functional Theory and Wulff Constructions’
M. Domingo, M. Shahrokhi, I.N. Remediakis, N. López
Top. Catal. 2018, 61 (5-6), 412-418

‘Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database’
Q. Li, R. García-Muelas, N. López
Nat. Commun. 2018, 9, 526

‘Accessing Frustrated Lewis Pair Chemistry through Robust Gold@N-Doped Carbon for Selective Hydrogenation of Alkynes’
J. Luiz-Florio, R. Vitalino-Gonçalves, E. Teixeira-Neto, M.A. Ortuño, N. López, L.M. Rossi
ACS Catal. 2018, 8, 3516-3524


‘A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling’
Z. Chen, E. Vorobyeva, S. Mitchell, E. Fako, M. A. Ortuño, N. López, S. M. Collins, P. A. Midgley, S. Richard, G. Vilé, J. Pérez-Ramírez
Nature Nanotechnology 2018, 13, 702–707

‘Selective ensembles in supported palladium sulfide nanoparticles for alkyne semi-hydrogenation’
D. Albani, M. Shahrokhi, Z. Chen, S. Mitchell, R. Hauert, N. López, J. Pérez-Ramírez
Nat. Commun 2018, 2634

‘Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds’
Z. Chen, E. Vorobyeva, S. Mitchell, E. Fako, N. López, S. M. Collins, R. K. Leary, P. A. Midgley, R. Hauert, J. Pérez-Ramírez
Natl. Sci. Rev. 2018, 5 (5), 642-652

‘The role of computational results databases in accelerating the discovery of catalysts’
C. Bo, F. Maseras, N. López
Nature Catalysis 2018, 809–810

‘Visible and near-infrared organic photosensitizers comprising isoindigo derivatives as chromophores: synthesis, optoelectronic properties and factors limiting their efficiency in dye solar cells’
C. Aumaitre; C. Rodriguez-Seco; J. Jover; O. Bardagot; F. Caffy; Y. Kervella; N. Lopez; E. Palomares; R. Demadrille
J. Mater. Chem. A 2018, 10074-10084

‘Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films’
E. Fako; A. S. Dobrota; I. A. Pasti; N. Lopez; S. V. Mentus; N. V. Skorodumova
Phys. Chem. Chem. Phys. 2018, 1524-1530

‘Creating Cavities at Palladium–Phosphine Interfaces for Enhanced Selectivity in Heterogeneous Biomass Conversion’
M. A. Ortuno; N. Lopez
ACS Catal. 2018, 8 (7), 6138–6145

‘One Oxygen Vacancy, Two Charge States: Characterization of Reduced alpha-MoO3(010) through Theoretical Methods’
M. Rellan-Pineiro; N. Lopez
J. Phys. Chem. Lett. 2018, 9 (10), 2568–2573

‘Evidence of radical chemistry in catalytic methane oxybromination’
V. Paunovic; P. Hemberger; A. Bodi; N. Lopez; J. Perez-Ramirez
Nat. Catal. 2018, 363–370

‘Chirality, Rigidity, and Conjugation: A First-Principles Study of the Key Molecular Aspects of Lignin Depolymerization on Ni-Based Catalysts’
Q. Li; N. Lopez
ACS Catal. 2018, 8 (5), 4230–4240

‘Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide’
M. S. Frei; M. Capdevila-Cortada; R. Garcia-Muelas; C. Mondelli; N. Lopez; J. A. Stewart; D. C. Ferre; J. Perez-Ramirez
J. Catal. 2018, 361, 313-321

‘Mechanism of Ethylene Oxychlorination on Ceria’
M. Scharfe; M. Capdevila-Cortada; V. A. Kondratenko; E. V. Kondratenko; S. Colussi; A. Trovarelli; N. Lopez; J. Perez-Ramirez
ACS Catal. 2018, 8 (4), 2651–2663

‘Initial Stages in the Formation of Nickel Phosphides’
R. Garcia-Muelas; Q. Li; N. Lopez
J. Phys. Chem. B, 2018, 122 (2), 672–678

‘Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper’
R. García-Muelas, F. Dattila, T. Shinagawa, A. J Martín, J. Pérez-Ramírez, N. Lopez
J. Phys. Chem. Lett. 2018, 9 (24), 7153-7159

‘Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study’
J. Navarro-Ruiz, D. Cornu, N. López
J. Phys. Chem. C 2018, 122 (44), 25339–25348

‘A Coupled Density Functional Theory–Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3’
M. Rellán-Piñeiro, N. López
ACS Sustainable Chem. Eng. 2018, 6 (12), 16169-16178


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


Multiscale modelling to improve hydrogen production

Selective ensembles in supported palladium sulfide nanoparticles for alkyne semi-hydrogenation