Research Lines
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
H. Prats, R.A. Gutiérrez, J.J. Piñero, F. Viñes, S.T. Bromley, P.J. Ramírez, J.A. Rodriguez, F. Illas
Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond
Journal of the American Chemical Society 141 (2019) 5303-5313
P. Lozano-Reis, H. Prats, P. Gamallo, F. Illas, R. Sayós
Multiscale Study of the Mechanism of Catalytic CO2 Hydrogenation: Role of the Ni(111) Facets
ACS Catalysis 10 (2020) 8077-8089
A. Pajares, H. Prats, A. Romero, F. Viñes, P.R. de la Piscina, R. Sayós, N. Homs, F. Illas
Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts
Applied Catalysis B: Environmental 267 (2020) 118719 (1-10)
R. Morales-Salvador, J.D. Gouveia, Á. Morales-García, F. Viñes, J.R.B. Gomes, F. Illas
Carbon Capture and Usage by MXenes
ACS Catalysis 11 (2021) 11248-11255
A. Mazheika, Y.-G. Wang, R. Valero, F. Viñes, F. Illas, L.M. Ghiringhelli, S.V. Levchenko, M. Scheffler
Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides
Nature Communications 13 (2022) 419 (1-13)
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
G. Alonso, E. López, F. Huarte-Larrañaga, R. Sayós, H. Prats, P. Gamallo
Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
Journal of CO2 Utilization 54 (2021) 101777 (1-8)
P. Lozano-Reis, H. Prats, R. Sayós, J.A. Rodriguez, F. Illas
Assessing the activity of Ni clusters supported on TiC(001) towards CO2 and H2 dissociation
Journal of Physical Chemistry C 125 (2021) 12019-12027
G. Alonso, P. Gamallo, Rincón, R. Sayós
Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
Journal of Molecular Liquids 324 (2021) 114661(1-9)
P. Lozano-Reis, R. Sayós, J.A. Rodriguez, F. Illas
Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface
Physical Chemistry Chemical Physics 22 (2019) 26145-26154
S. Kamalinahad, F. Viñes, P. Gamallo
Grazynes: Carbon-Based Two-Dimensional Composites with Anisotropic Properties
Journal Physical Chemistry C 123 (2020) 27140-27149
Ge-CPN has wide experience in the electrodeposition processes, both in the numerical analysis of the first stages, as in the material preparation. Catalytic, magnetic and magnetoresistive materials are developed for implementation in sensors, devices, electro- or photocatalysts. Some synthesis processes are designed from computational and theoretical studies.
Main research lines are the following:
– Preparation of thin films, multilayers and composites with embedded micro or nanometric particles, which can contribute to the properties modification of the electrodeposited materials
– Electrochemical preparation of the materials in the micro- and nano-level for the application in sensors or magnetic devices.
– Analysis of the medium influence on well-ordered surfaces using ionic liquids. Preparation of multifunctional nanostructures.
– Electrochemical preparation of biocompatible structures for intra-extracellular applications.
LATEST RELATED PUBLICATIONS
A. Serrà, Y. Zhang, B. Sepúlveda, E. Gómez, J. Nogués, J. Michler, L. Philippe
Highly active ZnO-based biomimetic fern-like microleaves for photocatalytic water decontamination using sunlight
Applied Catalysis B: Environmental 248 (2019) 129-146
M. Landa-Castro, P. Sebastián, M. I. Giannotti, A. Serrà, E. Gómez
Electrodeposition of nanostructured cobalt film from a deep eutectic solvent: Influence of the substrate and deposition potential range
Electrochimica Acta 359 (2020) 136928
A. Serrà, R. Artal, J. García-Amorós, B. Sepúlveda, E. Gómez, J. Nogués, L. Philippe
Hybrid Ni@ ZnO@ZnS-microalgae for circular economy: a smart route to the efficient integration of solar photocatalytic water decontamination and bioethanol production
Advanced Science 7 (2020) 1902447
A. Serrà, E. Gómez, J. Michler, L. Philippe
Facile cost-effective fabrication of CuO@Cu2O@CuO-microalgae photocatalyst with enhanced visible light degradation of tetracycline
Chemical Engineering Journal 413 (2021) 127477
A. Serrà, D. Limón, N. Díaz-Garrido, L. Pérez-García, E. Gómez
Assessing the chemical stability and cytotoxicity of electrodeposited magnetic mesoporous Fe-Pt films for biomedical applications.
Langmuir 37 (2021) 8801-8810.
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
P. S. Bagus, C. Sousa, F. Illas
Limitations of the equivalent core model for understanding core-level spectroscopies
Physical Chemistry Chemical Physics 22 (2020) 22617-22626
C. Sousa, A. Doming, C. de Graaf
Deactivation of excited states in transition-metal complexes: insight from computational chemistry
Chemistry-A European Journal 25 (2019) 1152-1164
M. Figueras, I. Villar-García, F. Viñes, C. Sousa, V. de la Peña O'Shea, F. Illas
Correcting flaws in the assignment of nitrogen chemical environments in N-doped graphene
Journal of Physical Chemistry C 123 (2019) 11319-11327
M. Figueras, C. Sousa, F. Illas
Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions
Physical Chemistry Chemical Physics 21 (2019) 9399-9406
C. Sousa, A. Doming, C. de Graaf
Effect of second-order spin-orbit coupling on the interaction between spin states in spin-crossover systems
Chemistry-A European Journal 24 (2018) 5146-5152
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
V. Diez-Cabanas, Á. Morales-García, F. Illas, M. Pastore
Tuning the interfacial energetics in WO3/WO3 and WO3/TiO2 heterojunctions by nanostructure morphological engineering
Journal of Physical Chemistry Letter 12 (2021) 11528-11533
V. Diez-Cabanas, Á. Morales-García, F. Illas, M. Pastore
Understanding the structural and electronic properties of photoactive tungsten oxide nanoparticles from density functional theory and GW approaches.
Journal of Chemical Theory Computations 9 (2021) 3462-3470
L. Mino, Á. Morales-García, S. T. Bromley, F. Illas
Understanding the nature and location of hydroxyl groups on hydrated titania nanoparticles
Nanoscale 13 (2021) 6577-6585
Á. Morales-García, R. Valero, F. Illas
Morphology of TiO2 nanoparticles as a fingerprint for the transient absorption spectra: implications for photocatalysis
Journal of Physical Chemistry C 124 (2020) 11819-11824
R. Valero, Á. Morales-García, F. Illas
Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis
Physical Chemistry Chemical Physics 22 (2020) 3017-3029