WG1
Meet our WG1 Taskforces
Would you like to get involved?
Please contact the taskforce coordinator directly.
Taskforce “Delta EC initiative”
Coordinator: Vanessa Bukas (FHI-Berlin)
Results from computational electrocatalysis can be strongly influenced by the computational setup. This is true in particular for barrier calculations, but also for adsorption energies. This “delta EC initiative” is targeted towards benchmarking the influence of setups that tend to differ from one group to another. This will allow us to identify and understand differences, and, eventually, improve the accuracy of our simulations.
Taskforce “Beyond DFT in EC”
Coordinator: Stefan Ringe (Korea Univ)
Accurate thermodynamic data for electrocatalytic reactions depends not only on a good description of the solvent and applied potential, but also on an accurate electronic structure description. Yet, PBE remains the nearly unquestioned workhorse in the field of computational catalysis. To establish the influence of approximations in the electronic structure calculations on computational electrocatalysis, the taskforce will benchmark the effect of different DFT functionals from different rungs, RPA and possibly QMC and embedding approaches on reaction energies and barriers that are important to EC.
Taskforce LibSOL
Coordinator: Melander Marko (U ofJyväskylä)|
Co-coordinator: Georg Kastlunger (DTU)
Classical liquid state theories offer general frameworks to describe solvents and electrolytes at thermodynamic equilibrium. In the context of electrochemical interfaces, several approaches have been developed. While most electronic DFT codes suitable for simulating the electrode surface have their native implementation of the dielectric solvent/electrolyte model, the more advanced approaches have either not been interfaced with electronic DFT or interfaced with only a single electronic DFT code. The goal of this taskforce is to develop an open of implicit solvent model library which can be interfaced with different electronic DFT codes. The aim is to develop a flexible framework for implementing, re-using, and developing various implicit liquid models so that they can be used, benchmarked, and applied to different electrochemical problems with a lower barrier.
Taskforce IMLIP 4 EC
Coordinator 1: Luigi Bonati (Instituto Italiano di Technologia)
Coordinator 2: Nicolas G. Hörmann (FHI-Berlin)
Artificial intelligence (AI) and machine learning interatomic potentials (MLIPs) bare the promise of considerable speedup of atomic scale simulations of processes occurring at the electrode/electrolyte interfaces. However, incorporation long-range interaction and the correct (long and short-range) polarization behavior in MLIPs seems crucial while not straight-forward. The goal of this initiative is to benchmark available and future approaches for their ability to correctly capture bulk electrolytes, adsorption free energies of charge species, ion pairing, ion transport, and (the capacitance of) charged electrochemical interfaces.
Taskforce OLM-CEC
Coordinator: Vladislav Ivanistev (U Latvia)
Co-coordinator: Francesca Rispledi (Polito)
Computational electrocatalysis is a complex field with many intricacies that newcomers need to master. To support training and knowledge transfer, we aim to collect hands-on learning material and develop them into a structured course based on open, online resources. The goal is to facilitate entry into computational electrocatalysis for a broad range of stakeholders. Early-stage electrochemists will benefit from in-depth learning material, while visualizations and animations of atomistic electrochemical processes can help to engage a broader audience, ranging from school students to policymakers.