Twins in Catalysis: Merging Theory and Experiment
We are glad to announce that the Twins in Catalysis: Merging Theory and Experiments, in honor of the 70th birthday of Profs. Drs. Francesc Illas and Gianfranco Pacchioni will take place on November 21st and 22nd of 2024 at the Faculty of Chemistry of the Universitat de Barcelona
The event will take place at the Aula Magna Enric Casassas.
We look forward to meeting you all there!
Organizers:
Francesc Viñes Solana
Carme Sousa Romero
Albert Bruix Fusté
Ángel Morales García
Giovanni Di Liberto
Livia Giordano
Sergio Tossoni
Supported by
Program
November 21st 2024
| 14:45-15:00 | Welcome |
| 15:00-15:30 | Francesc Viñes “Environment Factors in Computational Catalysis” |
| 15:30-16:00 | Livia Giordano “From Supported Clusters to Single Atom Catalysts: Every Atom Counts” |
| 16:00-16:30 | Hans J. Freund “Model Systems in Heterogeneous Catalysis: Metal-Modified Silicate and Germanate Films” |
| 16:30-17:30 | Coffee break/Poster Session |
| 17:30-18:00 | Paul Bagus “Bonding and Interactions in UO22+: Extracting Chemistry from Molecular Orbital Calculations” |
| 18:00-18:30 | Richard Catlow “Modelling Catalytic Processes for Sustainable Energy and Environment” |
| 18:30-19:00 | José A. Rodríguez “C1 Chemistry on Metal Carbide Systems: Boosting the Conversion of CO2 and H2” |
| 19:00-22:00 | Dinner/Poster Session |
November 22nd 2024
| 09:30-10:00 | Marta Rendé “Red Española de Supercomputación” |
| 10:00-10:30 | Verónica Ganduglia-Pirovano “Challenging DFT: Unraveling CO Vibrations on Cerium Oxide Surfaces” |
| 10:30-11:00 | Alexander Shluger “Intrinsic Defects in Amorphous Oxides: Reality or Elusion?” |
| 11:00-11:30 | Josep M. Ricart “Exploring Catalysis on Metal Surfaces and Clusters with a Reactive Force Field” |
| 11:30-12:00 | Coffee break/Poster Session |
| 12:00-12:30 | Nino Russo “Problems and Perspectives in Computational Enzymatic Catalysis” |
| 12:30-13:00 | Paola Luches “Cerium Oxide: From Steady-State Surface Properties to Ultrafast Processes in Photoexcited States” |
| 13:00-13:30 | Konstantin M. Neyman “From CO on MgO to Catalytic Nanomaterials” |
| 13:30-14:00 | Honorees’ Address |
| 14:00-16:00 | Lunch courtesy of Francesc and Gianfranco |
Poster List
P01
Title: Activity of Single Atom Catalyst for Nitrogen Reduction Reaction: The More Reactive the Better Does Not Always Holds True
Presented by: Matteo Spotti – Università degli Studi di Milano-Bicocca
P02
Title: Supramolecular Drug Coordination in Amphiphilic Hosting Macromolecules Based on Cyclotriveratrilene
Presented by: Carmine Coluccini – China Medical University
P03
Title: Enhancing Thermoelectric Efficiency in Iron-Nickel Doped Skutterudites: Ab Initio and Machine Learning Approach
Presented by: Antonio M. Márquez – University of Seville
P04
Title: Kinetic Monte Carlo Simulations for Single-Cluster Catalysis
Presented by: Hector Prats – University of Oxford
P05
Title: Influence of the Functional Groups of Ti3C2Tx MXenes on the Activity and Selectivity of the Electrocatalytic CO2 Reduction Reaction
Presented by: Pablo Lozano Reis – University of Duisburg-Essen
P06
Title: Thermodynamic reactions of CH4 and CO2 Conversion with Cobalt Oxides: A DFT Study
Presented by: Gye Hong Kim – Chonnam National University
P07
Title: Reverse Micelle Strategy for Effective Substitutional Fe-Doping in Small-Sized CeO2 Nanocrystals: Assessment of Adsorption and Photodegradation Efficiency of Ibuprofen Under Visible Light
Presented by: Ida Ritacco – University of Salerno
P08
Title: DFT Study of Methane Dehydrogentaion on the Ni2Cu2@α-Al2O3 (0001) Catalyst Surface
Presented by: Somia Benchikh – UFAS University
P09
Title: Exploring the Photoactive Properties of MXenes for Water Splitting
Presented by: Diego Ontiveros – Universitat de Barcelona
P10
Title: Role of Key Intermidates of Oxygen Evolution on MO2 (M=Ti, Ru, Ir): A Computational Electrochemistry Study.
Presented by: Elisabetta Inico – Università degli Studi di Milano-Bicocca
P11
Title: Quantum Computed Green’s Functions Using a Cumulant Expansion of the Lanczos Method.
Presented by: David Muñoz – Quantinuum PLC
P12
Title: MAX phases: electronical and structural characterization of Al/Sn mixed phases
Presented by: Federico Piciacchia – Università degli Studi di Milano-Bicocca
P13
Title: Theoretical insights on innovative solutions for CO2RR with single atom catalysts
Presented by: Giuseppe Santoriello – University of Salerno
P14
Title: Theoretical Mechanistic Evaluation of Palladium, Nickel, and Copper Catalysts in Suzuki–Miyaura Cross-Coupling
Presented by: Francisco Gómez – Universitat de Barcelona
P15
Title: Elucidating the Li-ion solvation structure in quasi-solid electrolytes by first principles calculations.
Presented by: Nicole Ceribelli – Università degli Studi di Milano-Bicocca
P16
Title: Key Ingredients for the Screening of Single Atom Catalysts for thr Hydrogen Evolution Reaction: The Case of Titanium Nitride
Presented by: Clara Saetta – Università degli Studi di Milano-Bicocca
P17
Title: Fine-Tuning Catalysts: The Role of Support Nanomorphology in Shaping
Cu/CeO2 CO-PROX Properties
Presented by: Arturo Martínez Arias – Instituto de Catálisis y Petroleoquímica, CSIC
P18
Title: Atomic Hydrogen Interaction with Transition Metal Surfaces: A High-Throughput Computational Study
Presented by: Miquel Allès – Universitat de Barcelona
P19
Title: Enhancement of the Electrocatalytic Hydrogen Evolution Reaction by Alloying and Size Effects of Ru Nanoparticles
Presented by: Dídac-Armand Fenoll – Universitat Autònoma de Barcelona
P20
Title: Accelerating DFT Simulations of the RWGS Reaction on Ni/CeO₂ through Machine Learning Integration
Presented by: Pablo Lustemberg – Instituto de Catálisis y Petroleoquímica, CSIC
P21
Title: Challenges in Describing CO Vibrational Frequencies on CeO₂: Insights from SCAN and R2SCAN Functionals
Presented by: Alexander Contreras – Instituto de Catálisis y Petroleoquímica, CSIC
P22
Title: DFT Study of Single-Metal-Atom Catalysts Supported on γ-Graphyne
Presented by: Gabriela García-Mendoza – Universidad Autónoma Metropolitana
P23
Title: Analysis of Excited States in Photoactive Titania Nanostructures
Presented by: Miguel Recio – Universitat de Barcelona
P24
Title: Modeling of Engineered Molybdenum Sulfide for Hydrogen Evolution Reaction under Alkaline Conditions
Presented by: Lucia Caporaso – University of Salerno
P25
Title: On the Role of Steps for the Selectivity of Partial Oxidations on Gold Surfaces: Methanol Oxidation on Au(332) vs. Au(111)
Presented by: Thomas Risse – Freire Universität Berlin
P26
Title: CO Oxidation on Pt Species Supported on Ceria or Alumina: A DFT Study
Presented by: Hristiyan Aleksandrov – University of Sofia
P27
Title: DFT Modeling of NO Adsorption and Oxidation on Mononuclear Ru Species
Supported on Ceria
Presented by: Hristiyan Aleksandrov – University of Sofia
P28
Title: A Computational Map of the Probe CO Molecule Adsorption and Dissociation on Transition Metal Low Miller Indices Surface
Presented by: David Vázquez – Universitat de Barcelona
P29
Title: Understanding the Reverse Water Gas Shift Reaction over Mo2C MXene Catalyst: A Holistic Computational Analysis
Presented by: Daniel Dolz – Universitat de Barcelona
P30
Title: N-Heterocyclic Molecules for Tunable Functionalization of Oxide Surface
Presented by: Maria Voccia – Università degli Studi di Milano-Bicocca
P31
Title: Identifying the Key Intermediates for Oxygen Evolution Reaction on Hematite with Ab-initio Molecular Dynamics
Presented by: Shuai Xu – Università degli Studi di Milano-Bicocca
P32
Title: Atomistic Insights on the Iron – Water Interface at Different Electrochemical Conditions
Presented by: Adenilson Felipe Sousa Silva – Universitat Autònoma de Barcelona
P33
Title: Understanding the Curvature Effect on Structure and Bonding of MoCy Nanoparticles on Carbon Supports
Presented by: Wei Cao – Universitat de Barcelona
P34
Title: Facet Dependent Urea Electrochemical Synthesis Catalyzed by PdCu Alloy: The Role of Cu and Pd
Presented by: Yanis A. Charef – Universitat Autònoma de Barcelona
P35
Title: Surface Termination Dependent Carbon Dioxide Reduction Reaction on Ti3C2 MXene
Presented by: Ling Meng – Universitat de Barcelona
P36
Title: Microkinetic Modeling vs. kinetic Monte Carlo Simulations: Choosing the Right Kinetic Approach to Unravel the CO2 Hydrogenation
Presented by: Alejandro Gracia – Universitat de Barcelona
P37
Title: Computational Simulations in Advancing Materials Science
Presented by: Yi Tiffany – National Tsing Hua University
P38
Title: Photocatalytic C-C Coupling of Carboxylic Acids with Nickel Complexes and Carbon Nitride
Presented by: Luis A. Cipriano – Politecnico di Milano
P39
Title: Effective Sensing Mechanisms of O2 and CO on SnO2(110) Surface: A DFT Study
Presented by: Felipe Lipsky – Universitat Jaume I
P40
Title: Hexose Sensing Using MXenes
Presented by: Daniel Gouveia – University of Aveiro
P41
Title: Adsorption-Induced Structural Evolution of Cu-Ag Bimetals in CO Atmosphere: Based on Cu-Ag-CO Global Neural Network Potential
Presented by: Yongpeng Yang – Zhengzhou University
P42
Title: Understanding the formation of Titania/MXene composites
Presented by: Néstor García-Romeral – Universitat de Barcelona
P43
Title: On the CO2 Harvesting from N2 Using Grazyne Membranes
Presented by: Adrià Calzada – Universitat de Barcelona
P44
Title: CO2 Conversion on Silicalite-Encapsulated Ru atoms: A DFT and Microkinetic Modeling Study
Presented by: Manuel A. Cánovas – Universitat de Barcelona
P45
Title: Assessing Adsorbate-Solvent Interaction and the Role of Dispersive Forces
Presented by: Eleonora Romeo – Universitat de Barcelona
P46
Title: The Molecular Mechanism of AmGH181: A Recently Discovered Sialidase from Akkermansia Muciniphila
Presented by: Marina Corbella – Universitat de Barcelona
P47
Title: Mechanistic Insights of Low Temperature CO Oxidation by Supported Pt Oxide Catalysts
Presented by: Pablo Castro – Universitat de Barcelona
P48
Title: Defect identification in Ceria systems with High Resolution Atomic Force Microscopy, Simulations and Water Markers
Presented by: Rubén Pérez – Universidad Autónoma de Madrid
P49
Title: Theoretical Insights into the Morphology, Dynamic Disorder, and Charge Transport in Hole Transporting Materials
Presented by: Enrique Ortí – Universitat de Valencia
P50
Title: Catalytic Reduction of Nitroarenes: A DFT Comparison of MoS₂ and MoSe₂
Presented by: José Manuel Recio – Universidad de Oviedo
P51
Title: First-principles study of the surface energies and electronic structures of In₂O₃ polymorphs: anchoring stability and morphology
Presented by: Samantha Custódio – Universitat Jaume I
P52
Title: Hydrogen Complexes on Single-Atom Alloys: A combined DFT-Kinetic Monte Carlo Study
Presented by: Emanuel Colombi Manzi – Fritz Haber Institute