Atomistic Modeling for Electrochemical Reactions: From the State of the Art to a Strategic Roadmap for Future Research within EU-CONCERT
Katharina Doblhoff-Dier, Bernardo Ballotta, Luigi Bonati, Vanessa J. Bukas, Federico Calle-Vallejo, Clotilde S. Cucinotta, Kai S. Exner, Max García-Melchor, Livia Giordano, Karoliina Honkala, Nicolas G. Hörmann, Georg Kastlunger, Marko M. Melander, Zehra B. Öcal, Arianit A. Reka, Stephan N. Steinmann, Matthias Vandichel, Jia-Xin Zhu, Giancarlo CiceroAbstract
Computational modeling plays a central role in advancing our understanding of electrochemical reactions and may thus guide the rational development of sustainable energy technologies. Despite significant methodological progress, achieving predictive and quantitatively reliable simulations of electrified solid–liquid interfaces under operando conditions remains a major challenge. Recently, the European COST Action EU-CONCERT (European Collaborative Network on Electrocatalysis for Efficient Renewable Technologies) was launched with the aim of advancing atomistic modeling of electrochemical reactions through systematic benchmarking and cross-validation. This position paper outlines the consortium’s view of the current state of the art, identifies the priority methodological challenges to be addressed, and defines the benchmark tests that are urgently needed. This paper should serve as a guide to the community and a roadmap for the EU-CONCERT COST Action.