Twins in Catalysis: Merging Theory and Experiment
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