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Theoretical Surface Science & Catalysis (TSSC) led by Prof. Dr. Francesc Illas & Prof. Francesc Viñes
The TSCC group and research line aims at understanding or designing the surface chemical activity and catalytic capabilities of different materials, either tackling thermochemical heterogeneous catalysis, but also exploring electro-, and photocatalysts. Different key aspects are targeted, including the replacement of scarce and expensive catalysts by Earth abundant materials, with improved catalytic activities, selectivities, and mass conversion. Nanostructuring is also key in the chemical or catalytic activity improvement, including the design and engineering of nanoparticles, the exploration of two-dimensional materials such as graphynes and MXenes, up to the use of such materials as supports for single-atom catalysts. Different industrially, technologically, or environmentally relevant reactions are studied, including carbon (CO2 or CH4) capture and storage or conversion processes, exhaust gases treatments, chemical resolution, and gas separation and sensing. The research is done mainly by Density Functional Theory (DFT), but treating reaction kinetics and dynamics, usign microkinetics and kinetic Monte Carlo modeling, and trend analysis based on descriptors and machine learning tools.
LATEST RELATED PUBLICATIONS
L. Meng, E. V. Pokochueva, Z. Chen, A. Federov, F, Viñes*, F. Illas, I. V. Koptyug
Contrasting Metallic (Rh0) and Carbidic (2D-Mo2C MXene) Surfaces in Olefin Hydrogenation Provides Insights on the Origin of the Pairwise Hydrogen Addition
ACS Catalysis 14 (2024) 12500-12511 (Link)
D. Dolz, R. De Armas, P. Lozano-Reis, Á. Morales-García, F. Viñes*, R. Sayós, F. Illas
Understanding the Revserse Water Gas Shift Reaction Over Mo2C MXene Catalyst: A Holistic Computational Analysis
ChemCatChem 16 (2024) e202400122 (Link)
S. Razzaq, S. Faridi, S. Kenmoe, M. Usama, D. Singh, L. Meng, F. Viñes, F. Illas, K. S. Exner
MXenes Spontaneously Form Active and Selective Single-Atom Centers Under Anodic Polarization Conditions
Journal of the American Chemical Society 147 (2025) 161-168 (Link)
D. Dolz, S. Pibernat, Á. Morales-García, F. Viñes*, F. Illas
Accurate Prediction of Adsorption and Diffusion Energies of Single Metal Atoms Supported on MXenes from Machine Learning
npj 2D Materials and Applications 10 (2026) 2 (Link)
P. Tian, M. Figueras-Valls, F. Chang, F. Viñes*, F. Illas, A. Federov
Selective Hydrodemethylation of Methylalkylbenzenes on Potassium Hydride
Angewandte Chemie International Edition 65 (2026) e21955 (Link)
Applied Computational Chemistry & Molecular Modelling (ACCMM) led by Prof. Dr. Ramón Sayós & Prof. Pablo Gamallo
ACCMM group is focused on the theoretical and computational studies from first-principles on different chemical processes of industrial relevance (e.g., heterogeneous catalysis, energy storage, oil/water rocks wettability, capture and separation of gases,..). To do this, we use ab initio methods of electronic structure based on the Schrödinger equation or on the Density Functional Theory (DFT), although we also use force fields for certain simulations. We do different kind of computational studies: Molecular Dynamics, Grand Canonical Monte Carlo, kinetic Monte Carlo based on previous DFT calculations or on suitable force fields. Our main aim is to produce theoretical predictions and interpretations that can lead to a better understanding of these industrial problems and to improve them.
LATEST RELATED PUBLICATIONS
P. Lozano-Reis, P. Gamallo*, R. Sayós, F. Illas
Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley-Rideal Reactions
ACS Catalysis 14 (2024) 2284-2299 (Link)
M. A. Cánovas, A. Gracia, R. Sayós, P. Gamallo*
CO2 Hydrogenation on Ru Single-Atom Catalyst Encapsulated in Silicalite: A DFT and Microkinetic Modeling Study
The Journal of Physical Chemistry C 128 (2024) 16551-16562 (Link)
A. Calzada, F. Viñes*, P. Gamallo
On the CO2 Harvesting From N2 Using Grazyne Membranes
ChemSusChem 17 (2024) e202400852 (Link)
A. Gracia, P. Lozano-Reis, F. Huarte-Larragaña, P. Gamallo*, R. Sayós
CO2 Hydrogenation on Ni(111): Microkinetic Modelling vs. Kinetic Monte Carlo Simulations - Choosing the Right Approach for Unravelling Reaction Kinetics
RSC Sustainability 3 (2025) 3499-3512 (Link)
J. Herrera, P. Gamallo, C. H. Campos, G. Alonso
The Importance of Solvent Adosrption in Liquid-Phase Reactions Kinetics: Nitrobenzene Hydrogenation in Pd (111) as a Case Study
ChemPhysChem 26 (2025) e202500110 (Link)
CompNanoCat group focuses on using density functional theory and machine learning to understand and design nanostructured catalysts at the atomic scale. The research of the group includes development and applications of advanced computational tools that can predict and optimize structures and compositions of heterogeneous catalysts for sustainable energy applications and electrochemistry, such as hydrogen energy and CO2 conversion. In particular, the group explores how catalytic properties can be designed by alloying, doping or tailored metal-oxide interactions in applied catalysts.
LATEST RELATED PUBLICATIONS
J. Chen, M. Aliasgar, F. B. Zamudio, T. Zhang, Y. Zhao, X. Lian, L. Wen, H. Yang, W. Sun, S. M. Kozlov*, W. Chen, L. Wang.
Diversity of Platinum-Sites at Platinum/Fullerene Interface Accelerates Alkaline Hydrogen Evolution
Nature Communication 14 (2023) 1711 (Link)
Y. Song P. C. D. Mendes, S. M. Kozlov*
Tunable Properties nd Composition of ZnO Films Supported on Metal Surfaces
Journal of Materials Chemistry A 11 (2023) 13665-13676 (Link)
J. Chen, M. Aliasgar, Y. Zhao, F. B. Zamudio, L. Fan, J. Chen, J. Chen, X. Gu, J. Gao, S. M. Kozlov*, L. Wang
Unlocking Cathodic Potential Dependent Pd Deactivation for Energy Efficient CO2 Electroreduction to Formate
Nature Communication 16 (2025) 10169 (Link)
J. Zhao, F. B. Zamudio, S. M. Kozlov*
Boron Atom Incorporation Into Metal Nanoparticles
Nanoscale Horizons 10 (2025) 3351-3356 (Link)
J. Zhao, Y. Song, F. B. Zamudio, M. K. Eswaran, S. M. Kozlov*
Active Phase of Cu-ZnO Catalysts in Methanol Synthesis
Journal of Energy Chemistry In press (2026) (Link)
Theoretical Photochemistry Group (ThePho) led by Prof. Dra. Carme Sousa
The ThePhot group research concerns the study of the electronic structure and optical & magnetic properties of molecules, clusters, and solids with strong correlation effects.
The main reserach lines are:
– study of magnetic properties induced by radiation in materials containing transition metals. The theoretical description of these materials permits to obtain a complete description of the photoinduced process hardly accesible experimentally (absorption processes, deactivation, spin transitions, structural changes, dynamics of photocycle).
– study of the optical properties of molecules, clusters, and highly correlated materials. This study includes the analysis of the structural and electronic properties of the excited states of clusters of different sizes and of defects and impurities in solids and surfaces.
– study of intermolecular energy and electron transfer processes which are at the heart of several applications in the field of energy conversion and storage of sunlight as chemical energy. In particular, we are investigating singlet fission processes, multiple exciton generation, exciton delocalization and dispersion & donor-acceptor electron transfer processes in various organic materials.
LATEST RELATED PUBLICATIONS
D. Ontiveros, F. Viñes, C. Sousa*
Bandgap Engineering of MXene Compounds for Water Splitting
Journal of Materials Chemistry A 11 (2023) 13754-13764 (Link)
D. Ontiveros, S. Vela, F. Viñes*, C. Sousa
Tuning MXene Towards Their Use in Photocatalytic Water Splitting
Energy & Environmental Materials 7 (2024) e12774 (Link)
C. Sousa, X. Dong, R. Broer, T. P. Straatsma, C. de Graaf
The Overlapping Fragment Approach for Non-Orthogonal Configuration Interaction with Fragments
Physical Chemistry Chemical Physics 27 (2025) 15163-15175 (Link)
C. Sousa*, X. López, X. Dong, R. Broer, T. P. Straatsma, C. de Graaf
Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer
The Journal of Physical Chemistry C 129 (2025) 4290-4302 (Link)
D. Ontiveros, S. Vela, F. Viñes*, C. Sousa
MXgap: A MXene Learning Tool for Bandgap Prediction
ACS Catalysis 15 (2025) 14403-14413 (Link)
CompuMat focuses its research in photoactive nanostructures with implications in heterogeneous photocatalysis. The research of the group covers the design of photoactive nanostructures (i.e. TiO2, WO3, ZnO among others), the analysis of their structural properties and their effect on the resulting electronic properties and, finally, investigate the reactivity in the excited states. The goal is to find out the most important structural feature that govern the activity of photocatalysis with the objective of improving the performance in the generation of hydrogen via water splitting or the photoreduction of CO2 into valuable chemicals.
LATEST RELATED PUBLICATIONS
M. Recio-Poo, Á. Morales-García*, F. Illas, S. T. Bromley
Crystal Properties Without Crystallinity? Influence of Surface Hydroxylation on the Structure and Properties of Small TiO2 Nanoparticles
Nanoscale 15 (2023) 4809-4820 (Link)
N. García-Romeral, M. Keyhanian, Á. Morales-García*, F. Viñes, F. Illas
Understanding the Chemical Bond in Semiconductor/MXene Composites: TiO2 Clusters Anchored on the Ti2C MXene Surface
Chemistry-A European Journal 30 (2024) e202400255 (Link)
M. Recio-Poo Á. Morales-García*, F. Illas, S. T. Bromley
Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles
The Journal of Physical Chemistry Letters 15 (2024) 8240-8247 (Link)
N. García-Romeral, Á. Morales-García*, F. Viñes, F. Illas
Cutting Edge(s): Towards Realistic Modelling of MXene Flakes
Nanoscale 17 (2025) 22849-22859 (Link)
M. Recio-Poo, C. H. Rotteger, F. Illas, S. T. Bromley, Á. Morales-García*, S. G. Sayres, A. V. Akimov
Revealing Recombination and Ultrafast Relaxation Mechanisms in Atomically Precise Titania Nanoclusters
Journal of the American Chemical Society 147 (2025) 40900-40909 (Link)
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