WG1
Advanced Theoretical and Computational Approaches in Electrocatalysis
Leader: Dr. Katharina Doblhoff‑Dier (Netherlands)
Vice‑Leader: Prof. Georg Kastlunger (Denmark)
Objectives
Working Group 1 focuses on developing and advancing theoretical and computational methods to simulate and understand solid–liquid electrocatalytic interfaces with enhanced accuracy and predictive power. This includes methods that explicitly account for key phenomena such as solvent effects, electrolyte behavior, electric potential dependence, and other factors critical for accurate modelling of electrocatalytic processes. The group aims to bridge gaps between existing simulation techniques and real‑world electrochemical phenomena, enabling more reliable interpretation of experiment‑theory comparisons and rational design of improved electrocatalytic systems.
Tasks
Task 1.1
Analysis of Existing Methods and Improvements (M1-6). This task will involve a comprehensive review and analysis of current computational methods used in the simulation of electrocatalytic processes. The focus will be on identifying the main limitations of existing approaches and proposing enhancements to improve predictive power. The task will lay the groundwork for subsequent developments by pinpointing areas where current models fall short.
Task 1.2
Advanced Simulation of Solvent Effects and Electrolyte Behavior (M7-48). This task aims to enhance the accuracy of simulations that capture solvent effects and electrolyte dynamics at electrochemical interfaces. To achieve this, the task will explore and apply a range of alternative methods, leveraging the complementary expertise within the network. The methods to be employed include Classical Molecular Dynamics (MD) for simulating the behavior and distribution of ions, Poisson- Boltzmann Models to describe electrostatic interactions and the formation of the electric double layer, Ab Initio Molecular Dynamics (AIMD), Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) for detailed, atomistic modeling of the reactive electrode/liquid interface. While these methods will improve the description of solvent effects, they may have limitations in capturing the long-time scales necessary to simulate the activated events that represent electrochemical reactions. The development of methods that go beyond harmonic transition state theory, incorporating full transition state theory, will also be pursued to evaluate reaction free energy barriers.
Task 1.3
Advanced Simulation of Potential-Dependent Phenomena (M13-48). This task will focus on the development and application of advanced methods to accurately simulate the impact of applied potentials on electrocatalytic processes. To achieve this, several state-of-the-art techniques will be employed, including Constant Potential DFT Methods, which dynamically adjust the system’s electronic structure in response to applied potentials. The task will also explore methods that stabilize the inner potential or Fermi level, allowing for realistic modeling of electrochemical conditions. Techniques such as modified Poisson–Boltzmann models and explicit solvation schemes will be considered to represent charge compensation and double-layer effects. These approaches will be enabling the realistic modeling of electrochemical environments, providing deeper insights into the potential-dependent phenomena that drive catalytic activity and selectivity in experiments.
Task 1.4
Development of Machine Learning Potentials (M19-48). This task will explore the application of machine learning (ML) to enhance computational methods in electrocatalysis, with a focus on developing interatomic potentials that can accurately predict reaction energetics and dynamics. ML algorithms will be trained on extensive datasets generated from quantum mechanical calculations, allowing for the creation of high-accuracy potentials. These ML-based descriptions of the interatomic interactions can incorporate complex factors such as solvent effects, electrolyte interactions, and applied potentials. Effectively integrating external potential into these models remains an open challenge that will be a key focus of this task.
Task 1.5
Application of New Methods to Target Case Studies (M13-48). This task will apply the advanced computational methods developed in the previous tasks to specific electrocatalytic systems identified in collaboration with WG2. Selected case studies will serve as benchmarks for validating the new simulation approaches, with a primary focus on accurately modeling the electrochemical interface and potential-dependent phenomena. The computational results will be rigorously compared with experimental data provided by WG2, focusing on key parameters such as reaction energetics (e.g., activation energies, Gibbs free energies), charge distribution at the electrode surface, current-voltage characteristics, and the identification of reaction intermediates. Additionally, calculated properties of the electrochemical double layer, including capacitance, potential of zero charge, and differential capacitance, will be directly compared with experimental measurements. These comparisons will refine and validate the computational methods, ensuring their accuracy and relevance in real-world electrocatalytic systems.
Members
WG2
Collection of experimental data on designed model systems and comparison with simulations
Leader: Prof. Dr Dusan Strmcnik (Slovenia)
Vice Leader: Dr Yvonne Grunder (United Kingdom)
Objectives
WG2 focuses on the design, execution, and standardization of experimental studies on model electrocatalytic systems. Its primary goal is to generate high-quality, reproducible experimental datasets that can be directly compared with theoretical and computational predictions (from WG1) and integrated into community-wide benchmarking efforts. This includes a focus on reaction kinetics, interfacial structure, solvent and electrolyte effects, and other parameters crucial for understanding and improving electrocatalyst performance under realistic conditions.
Tasks
Task 2.1
Strategic Selection of Benchmark Case Studies (M1-6). This task will focus on the identification and prioritization of specific electrocatalytic systems to serve as benchmark case studies of the computational methods developed in WG1. The systems will include catalysts for HER, OER, CO2RR and N2RR, selecting among most used electrode materials such as platinum, iridium, and copper. These materials and reactions provide a robust foundation for model validation. The selected case studies will ensure that high-quality experimental data are obtained in Task 2.3 for rigorous comparison with simulation results.
Task 2.2
Coordination of Experimental Methodologies (M7-18). This task will focus on ensuring that experimental data collected for the selected case studies is consistent and can be compared with the computational methods by developing specific guidelines for executing experiments. The experimental teams involved in the action will initially agree on the surface preparation techniques used across different laboratories with the aim of obtaining and studying single crystal surfaces with well- defined structure and minimal number of defects; these features are essential for model validation. This task will also develop protocols for techniques such as X-ray Absorption Spectroscopy (XAS), Infrared Spectroscopy (IR), and Electrochemical Impedance Spectroscopy (EIS), as well as operando measurements designed tocapture potential-dependent phenomena and analyze reaction intermediates.
Task 2.3
Design and Execution of Collaborative Experimental Campaigns (M13-48). This task will organize collaborative experiments to collect high-quality data on the elected case studies, focusing on measurements across a range of applied potentials and reaction conditions. The experimental conditions will be designed for each specific case study to have the reactions occurring in controlled way, avoiding undesired side reactions that may hinder elucidation of the mechanism of interest. Operando techniques such as XAS, IR spectroscopy, TEM and EIS will be employed to gather real-time insights into reaction mechanisms, surface intermediates, and double-layer properties as a function of the applied potential. Additionally, electrochemical measurements of the electrochemical double layer properties— such as capacitance, potential of zero charge, and differential capacitance—will be directly compared with the calculated values from WG1.
Task 2.4
Members
WG3
Benchmarking and Data Sharing
Leader: Piret Pikma (Estonia)
Vice‑Leader: Liis Siinor (Estonia)
Objectives
WG3 focuses on establishing benchmarking frameworks, protocols, and data-sharing standards across EU‑CONCERT. The goal is to ensure that experimental and computational results are comparable, reproducible, and openly accessible, facilitating cross-laboratory collaboration and community-wide adoption of best practices in electrocatalysis. By defining common standards, WG3 enables integration of WG1 (theory) and WG2 (experiment) outputs into coherent, interoperable datasets.
Tasks
Task 3.1
Development of Benchmarking Protocols and Data Standardization Practices (M7-18). WG3 will create general standardized benchmarking protocols to ensure meaningful comparison between computational results and experimental data in electrocatalysis. This task includes developing guidelines and standards for data collection and sharing, ensuring consistency, accuracy, and accessibility across the network and beyond. The protocols will draw on the specific test cases developed in WG2 but will be designed to be broadly applicable, allowing for adaptability and scalability to various electrocatalytic systems beyond the initial case studies. The standardized guidelines produced in this task will directly inform the benchmarking activities in WG1 and WG2, particularly during the development of Task 1.5 and Task 2.3. They will also support the cross-validation and iterative refinement of methods, ensuring that all partners are using a common framework to generate data that is reproducible and comparable, thus advancing the predictive power of computational models and enhancing their practical relevance.
Task 3.2
Establishment of a Centralized Data Repository (M13-48). WG3 will start by evaluating existing centralized repositories for computational and experimental data, such as Zenodo (https://about.Zenodo.org/principles/), which complies with FAIR principles and ioChem-BD (https://www.iochem-bd.org). Should these platforms prove inadequate for the Action’s needs, WG3 will design and implement a new centralized repository specifically tailored to the project’s requirements. The WG will also define standardized data formats for both experimental and simulation data to ensure interoperability and ease of use. This repository will enable seamless data sharing and collaboration among researchers, with training sessions provided to ensure its effective utilization.
Task 3.3
Promotion of Standardization and Data Sharing Practices (M13-48). WG3 will actively promote the adoption of standardized practices and robust data-sharing protocols within the network and across the broader scientific community. Comprehensive documents outlining instructions and guidelines will be developed and distributed to ensure clarity and consistency in implementation. Standards and data sharing practices will be introduced and explained during Action Workshops. The goal is to foster a unified approach that enhances the reliability and consistency of research outcomes across the electrocatalysis community. Further, by emphasizing the benefits of open data and encouraging active participation, WG3 aims to cultivate a culture of transparency and collaboration that will drive innovation and progress in electrocatalysis research.
Members
WG4
Communication, Dissemination, Exploitation and Capacity Building
Leader: Mirtha Lourenço (Portugal)
Objectives
WG4 is dedicated to maximizing the visibility, outreach, and impact of EU‑CONCERT, while fostering capacity building across the European electrocatalysis community. The group ensures that scientific results, best practices, and methodological advancements are effectively communicated to researchers, stakeholders, and the wider public, and that early-career researchers and innovators receive training and networking opportunities that enhance their skills and career development.
Tasks
Task 4.1
Development of Communication and Dissemination Materials (M7-48). WG4 will develop communication materials to disseminate the research findings to a broad audience. This includes brochures, reports, online content, and a project website (regularly updated). The group will also oversee the dissemination of research results at conferences and other relevant events.
Task 4.2
Educational and Capacity-Building Initiatives (M7-42). WG4 will develop two teaching modules tailored to different audiences: one for early-stage researchers and PhD students, and another for professionals in industry and applied research settings, with a more practical and application-oriented focus. These modules will be piloted during two Schools, which WG4 will be responsible for organizing. Learning material will be prepared ad-hoc and shared also via the project web page. WG4 will also coordinate and monitor Short-Term Scientific Missions (STSMs), emphasizing the professional growth and mobility of early-career researchers.
Task 4.3
Regular Meetings and Workshops Organization (M1-48). WG4 will organize regular online EU-CONCERT meetings (every 6 months for the whole consortium and every four months for the WGs) and four workshops to facilitate communication, collaboration, and the exchange of ideas among participants. Stakeholders will be invited to participate to the workshops and will be involved during roundtable discussions. An international conference will be held towards the end of the Action to showcase key achievements and discuss future directions with the stakeholders.
Task 4.4
Public Engagement and Outreach (M13-48). WG4 will engage the public and raise awareness about electrocatalysis through participation in events such as science festivals, holding two public lectures, and setting up a booth during the European Researchers’ Night. Educational content will be developed for non-specialist audiences to enhance public understanding of the Action’s work.