Local Committee: Luigi Bonati, Francesco Mambretti, Umberto Raucci and Giulia Bovolenta 

Practical information

If you are an accepted participant and have not recevive the email with practical details please write to cecam2024catalysis [at] iit.it. 

The venue for the workshop is Varigotti, a small and beautiful seatown near Genoa, Italy. The entire event will take place in a small hotel where talks, poster sessions and meals will be hosted in a friendly and informal environment to promote interactions between the participants. There will be room especially for young researchers to contribute to the discussion in the form of contributed talks or posters. 

Application and abstract submission

Since limited on-site accommodations are available, a selection of participants may be made based on the number of requests. Those interested in participating should apply through the CECAM website before June 15. Please provide a brief description of your research in the Motivation section of the application and specify whether you would like to submit a contribution (in this case remember to specify if it is for a short talk or a poster or both). Please submit the abstract in the section “Your Message” of the CECAM application. 

Registration

When your participation is accepted, you will receive instructions to proceed with payment and confirm your registration. The cost will be approximately 250 euros and includes all meals and accommodation at the hotel in a shared room (single rooms are not guaranteed).

Contact

If you have any questions, you can write to the following e-mail address: cecam2024catalysis [at] iit.it

Description of the workshop

A realistic study of catalytic processes poses enormous challenges to computational modeling. Although considerable knowledge of heterogeneous catalytic reactions has been organized around Sabatier's principle [1] and manifested in modern-day volcano plots using density functional theory (DFT)[2], many idealized assumptions are made. These include static, clean surfaces or a single reaction mechanism or adsorbates site, or, in the case of electrocatalysis, a perfect electrode surface or continuous solvent treatment [3]. More generally, the existence of a single well-defined catalytic site is often assumed, with prominent examples being metal centers in zeolites or single-atom catalysts [4]. However, in complex and possibly metastable interfaces, this assumption no longer holds and the interface itself becomes the catalytic site, where dynamics plays a dominant role along with confinement effects [5]. This requires a whole new level of engagement between theory and experiment.

Indeed, only recently have experiments been able to move from the study of ultra-high vacuum and low-temperature conditions to operando conditions. In parallel, computational models have been developed that are no longer based only on a static approach but take into account, at various levels, dynamics and realistic conditions [6][7]. These models have highlighted the importance of considering the effects of finite temperature, anharmonicity and collective dynamics of atoms beyond the equilibrium state of the potential energy surface at T=0K [8][9].

Among these techniques, molecular dynamics (MD) simulations have taken a central role in our quest to predict and understand chemical reactivity. Combined with advanced sampling simulations [10][11] and machine learning (ML)-based potentials [12][13], MD simulations can act as a computational microscope with atomistic resolution, capable of unraveling the (often dramatic) dynamics of catalytic systems [14][15][16]. However, constructing reactive potentials is far from trivial and requires specific protocols [17][18], and modeling complex and possibly multi-scale interfaces is still challenging.

These developments show that the paradigm shift towards fully dynamical approaches can only happen through a fruitful combination of different techniques and fields. To this end, this workshop aims to bring together the communities of catalytic modeling, machine learning, and advanced sampling simulations. Specifically, we want to discuss modern approaches to accurately describe the energetic, dynamics, and statistical ensemble in all phases of catalytic processes. This includes the realistic modeling of adsorption and interfaces under operando conditions, the study of reactivity and kinetics, and the characterization of experimentally-measurable properties (IR, EXAFS, solid state NMR, calorimetry, etc.).

We will investigate these topics both from the point of view of atomistic simulations (e.g., what are appropriate levels of DFT or statistical ensembles) and from that of the new possibilities introduced by machine learning, both to describe interactions and to improve electronic description or to analyze and understand catalytic processes. We will also explore the importance of combining these techniques with advanced sampling methods and nonequilibrium simulations, as well as the software needed to perform catalytic modeling.

<img src="https://drive.google.com/uc?id=142N1ldB0UJU0qaRR2gqZU6PDvyEkZLdm" />