Program. For a quick view follow this link
Monday, September 2
Venue: Real Fábrica de Tabaco
16:15 REGISTRATION
17:00 OPENING
Session 1. Chaired by M. V. Ganduglia-Pirovano (ICP-CSIC, Madrid, Spain)
17:30-18:15 KEY LECTURE 1 – Nuria López (ICIQ, Tarragona, Spain): CO2 electrocatalytic conversion from first principles
18:15-19:00 KEY LECTURE 2 – Manos Mavrikakis (University of Wisconsin, USA): On the nature of the active site in heterogeneous catalysis
19:00 FABRICA DE TABACO VISIT
20:30 WELCOME COCKTAIL
Tuesday, September 3
Venue: C. Mutis Building
8:30-9.00 Registration
Session 2. Chaired by F. Illas (Universitat de Barcelona, Spain)
9:00-9:45 KEY LECTURE 3 – Gianfranco Pacchioni (Università Milano-Bicocca, Italy): Can we predict the properties of single-atom catalysts?
9:45 Ning Cao (University of Oslo, Norway): Probing Cu(II)–oxyl Formation Mechanisms: Insights from Combined Static and Dynamic Calculations
10:05 Alexander Kolganov (Delft University of Technology, Netherlands): Unravelling the active site in supported organometallic catalysts via automated configurational space exploration
10:25 Gerard Bru (Universitat Rovira i Virgili, Tarragona, Spain): Insights into metal-catalysed reverse Water-Gas Shift reaction through reactive force fields
10:45 COFEE BREAK
Session 3. Chaired by A. Roldan (Cardiff University, UK)
11:30-12:00 FOCUS TOPIC 1 – Marie Laure Bocquet (CNRS, Paris, France): Reactivity of functionalized graphene with Single Atom Catalyst in liquid water: an ab initio dynamic study
12:00 Michael Badawi (Université de Lorraine, Metz, France): Accessing accurate activation energies for catalysis with Machine Learning Thermodynamic Perturbation Theory
12:20 Hector Prats (University of Oxford, UK): Computational design of carbide-based catalysts for efficient CH4 and CO2 conversion
12:40 Dipanshu Kumar (IMC-Radboud University, Nijmegen, Netherlands): Hybrid QM:QM methods for adsorption of ethanol in H-MFI
13:00 Ruben Pérez (Universidad Autónoma de Madrid, Madrid, Spain): Defect identification in Ceria systems with High Resolution Atomic Force Microscopy, Simulations and water markers
13:20 LUNCH
Session 4. Chaired by S. Pipolo (Université de Lille, France)
15:00-15:30 EMERGING RESEARCHER – Romain Reocreux (CNRS, Paris, France): Ten-Electron Count Rule and Atomic Charges rationalise the Catalytic Properties of Single-Atom Alloy Catalysts
15:30 Jingcheng Guan (University College London, UK): Theoretical Developments in Py-ChemShell for Calculating Anharmonic Vibrational Signatures of Catalysts
15:50 Pablo Lustemberg (Instituto de Catálisis y Petroleoquímica-CSIC, Madrid, Spain): Unraveling the Role of Peroxo Species in Surface Chlorine Transformation during HCl Oxidation on CeO2−x(111)
16:10 Fabian Berger (University of Cambridge, UK): Two are Better than One: Exploring Single and Dual Active Sites in the Novel Material Class of Highly Dispersed Ternary Alloys
16:30 COFEE BREAK
SHORT COMMUNICATIONS
Session 5. Chaired by A. Drzewiecka-Matuszek (Inst. Catal., Krakow, Poland)
17:00 José M. González-Acosta (Institute of Chemical Research of Catalonia-ICIQ, Tarragona, Spain): Ultra-high Metal Loading Heterogeneous Single Atom Catalysts based on Palladium-Phthalocyanine Covalent Organic Frameworks for CrossCoupling Reactions
17:10 Joshua Sims (ENS de Lyon, France): Morphology of Ru nanoparticles at titania-water interface – A computational study
17:20 Samantha McIntyre (University of Otago, Dunedin, New Zealand): Electroreduction of NO3- to N2 on Pt(111) and Pd(111) Surfaces
17:30 Weitian Li (University of Oxford, UK): Elucidating the Reactivity of Oxygenates on Single-Atom Alloy Catalysts
17:40 Rafał Stottko (Wroclaw University of Science and Technology, Poland): Can Machine Learning Predict the Reaction Paths in Catalytic CO2 Reduction on Small Cu/Ni Clusters?
17:50 Fileto Rodríguez (Vrije Universiteit Brussel, Belgium): Unraveling Silicate Cluster Formation: Cutting-Edge Insights from Theoretical Spectroscopy
18:00 Eleonora Romeo (Universitat de Barcelona, Spain): Analyzing Activity and Selectivity Trends for NO Hydrogenation Using "Catalytic Matrices"
Wednesday, September 4
Session 6. Chaired by R. Pérez (Univ. Autónoma de Madrid, Spain)
9:00-9:45 KEY LECTURE 4 – María Verónica Ganduglia-Pirovano (Instituto de Catálisis y Petroleoquímica-CSIC, Madrid, Spain): Breaking Scaling Relations through Metal-Oxide Interactions on Metal-CeO2 Interfaces: Implications for the Conversion of Methane to Fuels
9:45 Georgi Vayssilov (University of Sofia, Bulgaria): Carbon Monoxide Oxidation on Platinum Species Supported on Cerium Dioxide – Density Functional Study
10:05 Michael Walter (University of Freiburg, Germany): CO2 hydrogenation mechanism on inverse ZnO/Cu catalysts
10:25 Pablo Gamallo (Universitat de Barcelona, Spain): DFT-based kMC simulations of CO2 hydrogenation in Ni4/CeO2 catalyst. The role of Eley-Rideal reactions
10:45 COFEE BREAK
Session 7. Chaired by M. L. Bocquet (CNRS, Paris, France)
11:30-12:00 FOCUS TOPIC 2 – Mercedes Boronat (Instituto de Tecnología Química UPV-CSIC, Valencia, Spain): Approaching enzymatic catalysis with zeolites: an ab initio and experimental study of alkylaromatics competing reactions
12:00 Torstain Fjermestad (University of Oslo, Norway): Synergy between experiment and multiscale modelling to gain insight into the zeolite catalyzed methanol-to-DME reaction
12:20 Martine Castella-Venture (CNRS, Paris, France): Theoretical Study of the Steric Hindrance Effects on Methyl Pyridine Derivatives Adsorption in H-ZSM5 Zeolite
12:40 Stepan Sklenak (Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic): Mechanism of the direct oxidation of methane to methanol by dioxygen on the distant binuclear Fe(II) cationic sites over the zeolite of the ferrierite topology
13:00 Dorota Rutkowska-Zbik (Haber Institute of Catalysis and Surface Chemistry, Krakow, Poland): Is the ability of distant metal ions to activate dioxygen specific only for zeolite materials?
13:20 LUNCH
Session 8. Chaired by J. M. Ricart (Univ. Rovira i Virgili, Tarragona Spain)
15:00-15:30 EMERGING RESEARCHER – John Mark Martirez (Princeton Plasma Physics Lab., USA): Quantum mechanical insights into light-driven reactions on metallic nanoparticles
15:30 Sai Sharath Yadavalli (University of Oxford, UK): Elucidating the role of potassium in methane steam reforming using first-principles-based kinetic Monte Carlo simulations
15:50 Stefano Vaghi (Università degli Studi dell'Insubria - Sorbonne University, Como, Italy): Revisiting intermediates and mechanism producing (MMA-ran-DMAEMA)n copolymers via ARGET-ATRP catalyzed by Cu complexes
16:10 Luis Enrique Sansores (UNAM, Ciudad de México, México): A study of the absortion of Li on γ–graphyne monolayers materials doped with X (X=N, B, P, Al, and Si) heteroatom
16:30 COFEE BREAK
Session 9. Chaired by A. Kolganov (Delft Univ. Technology, Netherlands)
SHORT COMMUNICATIONS
17:00 Simone Puricelli (Università degli Studi dell'Insubria, Como, Italy): Kinetic influences on a process considered under thermodynamical control: acid resin catalysed self- and cross-aldolic condensation of cyclic ketones
17:10 Henning Windeck (Humboldt University Berlin, Germany): Internal H–Bond Formation of Brønsted Acid Sites in the Zeolites H–MOR, H–FER, and H–MFI: Predictions of Structures and Stabilities beyond DFT
17:20 Christopher Mills (University of Otago, Dunedin, New Zealand): Elucidating the Electrolytes Involved in the Solvation of Vanadium Ions in the Catalytic Reactions within Redox Flow Batteries
17:30 Julian Beßner (Universität Ulm, Germany): Theoretical evaluation of CuFeO2 and CuBi2O4 as possible catalysts for N2 Reduction
17:40 Roberth M. Narvaez (Vrije University Brussel, Auderghem, Belgium): Adsorption and spectra validation studies through DFT of Metal-Phosphonate properties in NU-1000 structure
17:50 Eduardo Oliveira (Universitat Jaume I, Castelló, Spain): Exploring the Formation of Reactive Oxygen Species on Amorphous Silica Through DFT-MD
19:30 Visit to the Reales Alcázares
Thursday, September 5
Session 10. Chaired by F. Viñes (Universitat de Barcelona, Spain)
9:00-9:45 KEY LECTURE 5 – Stephan Steinmann (ENS de Lyon, France): Computational Heterogeneous Electrocatalysis: From Developments to Applications
9:45 Liana Savintseva (Karlsruhe Institute of Technology, Germany): Theoretical insight into the mechanism of Shono electrocatalytic oxidation
10:05 Bartek Szyja (Wrocław University of Science and Technology, Wrocław, Poland): Ru-pincer complexes as charge transfer mediators in CO2 electroreduction
10:25 Isabela Man (Institute of Organic and Supramolecular Chemistry, Bucharest, Romania): Exploring the activity of the graphene quantum dots (GQDs) for the electrochemical Oxygen Reduction Reaction using DFT
10:45 COFEE BREAK
Session 11. Chaired by J. F. Paul (Université de Lille, France)
11:30-12:00 FOCUS TOPIC 3 – Feliu Maseras (Institute of Chemical Research of Catalonia-ICIQ, Tarragona, Spain): Selected examples in multimetallic homogeneous catalysis
12:00 Adarsh Kalikadien (Delft University of Technology, Netherlands): Automated homogeneous catalyst design: Navigating the catalytic chemical space (and getting lost in the forest?)
12:20 J. Oscar Jiménez-Halla (Universidad de Guanajuato, México): Activation of Small Molecules and Catalytic Activity in the Formation of Heterocycles Mediated by Boron
12:40 Estefanía Fernández-Villanueva (Instituto de Catálisis y Petroleoquímica-CSIC, Madrid, Spain): Elucidating the reaction mechanism of selective CO2 hydrogenation to methanol over Cu/MgO catalysts: Synergistic effects of water and Cu+
13:00 Julen Munárriz (Universidad de Zaragoza, Spain): A Quantum Chemical Topology perspective on Ammonia Fixation via Metal-Ligand Cooperation
13:20 LUNCH
Session 12. Chaired by D. Rutkowska-Zbik (Inst. Catal., Krakow, Poland).
15:00-15:30 EMERGING RESEARCHER – Ángel Morales (Universidad de Barcelona, Spain): Influence of Water in the structure and the band edges of photoactive titania nanoparticles: Implications in Photocatalysis
15:30 Albert Solé-Daura (Institute of Chemical Research of Catalonia-ICIQ, Tarragona, Spain): Applying the Marcus theory to estimate the kinetics of energy-transfer events in photocatalysis
16:50 Auguste Tetenoire (CNRS, Rennes, France): Simulation of photoinduced reaction of CO oxidation on Ru(0001)
16:10 Tobias Schäfer (TU Wien, Vienna, Austria): Coupled Cluster Theory for Solids: Applying the “gold standard” of Quantum Chemistry to Heterogeneous Catalysis
16:30 COFEE BREAK and POSTER SESSION to take place in the School of Chemistry building (Facultad de Química)
21:00 Conference dinner
Friday, September 6
Session 13. Chaired by M. Boronat (ITQ-CSIC , Valencia, Spain)
9:00-9:45 KEY LECTURE 6 – Anastassia Alexandrova (UCLA, Los Angeles, USA): Interfacial fluxionality in electrocatalysis: in and out of equilibrium
9:45 Lucas García-Verga (Imperial College London, UK): Exploring Adsorption Site Ensembles on Equimolar Bimetallic Oxides
10:05 Oliver Loveday (Institute of Chemical Research of Catalonia-ICIQ, Tarragona, Spain): Automated Chemical Reaction Network Generation for Heterogeneous Catalysis
10:25 Reisel Millan (Instituto de Tecnologia Quimica UPV-CSIC, Valencia, Spain): Mobility of solvated Cu cations in Cu-CHA predicted by machine learning accelerated molecular dynamics
10:45 COFEE BREAK
Session 14. Chaired by Javier Fdez. Sanz (Universidad de Sevilla, Spain)
11:30-12:00 FOCUS TOPIC 4 – Miguel Ángel San-Miguel (Universidade Estadual de Campinas, Brasil): Computational Insights into Semiconductor Materials for Reactive Oxygen Species Generation
12:00 Michael Higham (University College London, Abingdon, UK): Mechanism of NH3 Synthesis on Fe3Mo3N(111)
12:20 Fernando Ruette (IVIC, Caracas, Venezuela): Molecular hydrogen interaction with a maghemite (001) surface. Physisorption and reduction by vacancy formations. A theoretical study using the DFT method
12:40 Alberto Roldan (Cardiff University, UK): Advances in the Rational Approach for Modelling Supported Catalysts
13:00 CLOSING
List of posters:
Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA and Fe-BEA Zeolite
Jamal Abdul Nasir, Department of Chemistry, UCL, UK
Investigation of the Water Splitting Reaction on Photoactive ZnO Surfaces in the Excited State
Miquel Alles Coll, Universitat de Barcelona, Barcelona, Spain
Triazole-based scaffolds: a multifaceted topological approach of reactivity
Daniel Barrena Espés, Universidad de Oviedo, Oviedo, Spain
Bringing Molecules Together: Coadsorption at Dopant Sites of Single Atom Alloys
Fabian Berger, University of Cambridge, UK
Ab-initio molecular dynamics to study the fluxionality of metal nanoclusters: Pt8 as a case of study
Ramón Bergua, Euskal Herriko Unibertsitatea (UPV/EHU, Donostia, Spain
Computational Mechanistic Analysis of Catalyzed CO2 Cycloaddition: Impact of the Catalyst Structure on Efficiency
Anna Cholewinska, Universitat Rovira I Virgili, Tarragona, Spain
Effects of Pd dopping and oxygen vacancy on CO2 hydrogenation over
Pd/In2O3 Surface
M. D. Lessa, Fluminense Federal University, Niteroi, Brasil
Theoretical investigation of the reactivity of Lewis acidity of extra- framework a luminium sites in H-ZSM-5
Annika Enss, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany
Optimization and Analysis of Nanoalloys: Introducing the NanoParticleLibrary for Computational Studies
R. Farris, Universitat de Barcelona, Spain
Accurate Adsorption Free Energies of Oxygen-Containing Species on Pt(111) Surface: Beyond Harmonic Oscillator Approximation
Thanh-Nam Huynh, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany
N-doped GQDs for ORR - a theoretical approach
Raluca I. Jalba, Institute of Organic and Supramolecular Chemistry, Bucharest, Romania
Removal of a pharmaceutical pollutant from wastewater by heterogenous photocatalysis TiO2 under solar light irradiation
Fairouz Kies, Ecole Nationale Polytechnique, Algiers, Algeria
Revealing the Unique Role of Water in the Formation of Benzothiazoles
Dispanshu Kumar, IMC-Radboud University, Nijmegen, Netherlands
Quantum chemical modeling of Oxygen Evolution Reaction Pathways Mediated by Co1-xFexO4 oxide clusters
Isabela Man, Institute of Organic and Supramolecular Chemistry, Bucharest, Romania
Structure and oxidation properties of Pt-Zr binary nanoclusters
Luis M. Molina, Universidad de Valladolid, Spain
Artificial Intelligence-Driven Materials for Solar Thermochemical Hydrogen Generation
Laura Molina Nogal, Instituto de Catálisis y Petroleoquímica-CSIC, Madrid, Spain
Temperature Trend for Anharmonic Corrections to the Free Energy of Adsorption of Methanol over H-SSZ-13 Probed by DFT-based MD and Thermodynamic Integration
Bassim Mounssef Jr., Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany
Real-Time Formulation of Atomistic Electromagnetic Models for Plasmonics
S. Pipolo, Université de Lille, France
Unlocking the Catalytic Chemistry Behind Bio-Based Reductive Amination
Max Quayle, Cardiff University, UK
Understanding how water affects excited states in Titania Nanosclusters using Nonadiabatic Molecular Dynamics Simulations: Implications in Photocatalysis
Miguel Recio Poo, Universitat de Barcelona, Spain
Organic photosensitizers for photocatalytic reduction of CO2: mapping the landscape of their photoactivated excited states
Maria del Mar Reguero, Universitat Rovira i Virgili, Tarragona, Spain
Role of non-metal doping on the formation doped and reduced titania: nanostructures: (TiO2)84 nanoparticle as a case of study
Elena R. Remesal, Universidad de Sevilla, Spain
Mechanism of N2O decomposition catalysed by Cu-exchanged zeolites
Miguel Ródenas, Instituto de Tecnologia Quimica UPV-CSIC, Valencia, Spain
A DFT study of the mechanism of CO2 methanation on Ru-based catalysts
Álvaro Royo De Larios, Instituto de Tecnología Química UPV-CSIC, Valencia, Spain
Flexibility of Na-Y faujasite zeolite upon water adsorption/desorption: application of GCMC & Machine Learning Potentials
Agnieszka Seremak, University of Oslo, Norway
Structure and oxidation properties of Pt-Zr binary nanoclusters
Enrico Sireci, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany
Small molecule reactivity for Catalysis on organic-coated gold nano-objects
Auguste Tetenoire, CNRS, Rennes, France
Molecular modelling study of the ozone-iodide reaction
Lilian Weitzel Coelho Paes, Universidade Federal Fluminense, Rio de Janeiro, Brasil
