Atomistic Modeling for Electro-chemical Reactions
Abstract
Computational modeling plays a central role in advancing our understanding of electro-chemical 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.
Authors 19
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K. Doblhoff-Dier Aachen
Affiliation as printed
Leiden Institute of Chemistry , Leiden University , PO Box 9502 , 2300 RA Leiden , The Netherlands,
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Affiliation as printed
School of Physics , Trinity College Dublin , Dublin , Ireland,
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Italian Institute of Technology
Affiliation as printed
Atomistic Simulations , Italian Institute of Technology , 16145 Genova , Italy,
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Fritz Haber Institute of the Max Planck Society
Affiliation as printed
Fritz-Haber-Institut der
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Max Planck Society · University of the Basque Country · European Theoretical Spectroscopy Facility
Affiliation as printed
Department of Advanced Materials and Polymers: Physics, Chemistry and Technology , University of the Basque Country EHU , Avenida Tolosa 72 , 20018 San Sebastián , Spain,
Max-Planck-Gesellschaft , Faradayweg 4-6 , D-14195 Berlin , Germany, Nano-Bio Spectroscopy Group and European Theoretical Spectros- copy Facility (ETSF) ,
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Affiliation as printed
IKERBASQUE , Basque Foundation for Science , Plaza de Euskadi 5 , 48009 Bilbao , Spain,
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M. García-Melchor Aachen
Leiden University · University of the Basque Country
Affiliation as printed
Department of Advanced Materials and Polymers: Physics, Chemistry and Technology , University of the Basque Country EHU , Avenida Tolosa 72 , 20018 San Sebastián , Spain,
Leiden Institute of Chemistry , Leiden University , PO Box 9502 , 2300 RA Leiden , The Netherlands,
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L Giordano Aachen
Leiden University · Trinity College Dublin
Affiliation as printed
Leiden Institute of Chemistry , Leiden University , PO Box 9502 , 2300 RA Leiden , The Netherlands,
School of Physics , Trinity College Dublin , Dublin , Ireland,
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K. Honkala Aachen
Leiden University · Italian Institute of Technology
Affiliation as printed
Atomistic Simulations , Italian Institute of Technology , 16145 Genova , Italy,
Leiden Institute of Chemistry , Leiden University , PO Box 9502 , 2300 RA Leiden , The Netherlands,
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Fritz Haber Institute of the Max Planck Society
Affiliation as printed
Fritz-Haber-Institut der
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G. Kastlunger Aachen
Leiden University · Fritz Haber Institute of the Max Planck Society
Affiliation as printed
Fritz-Haber-Institut der
Leiden Institute of Chemistry , Leiden University , PO Box 9502 , 2300 RA Leiden , The Netherlands,
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M. M. Melander Aachen
Leiden University · Italian Institute of Technology
Affiliation as printed
Atomistic Simulations , Italian Institute of Technology , 16145 Genova , Italy,
Leiden Institute of Chemistry , Leiden University , PO Box 9502 , 2300 RA Leiden , The Netherlands,
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Zehra Betül Öcal Aachen
Leiden University · Max Planck Society · European Theoretical Spectroscopy Facility
Affiliation as printed
Leiden Institute of Chemistry , Leiden University , PO Box 9502 , 2300 RA Leiden , The Netherlands,
Max-Planck-Gesellschaft , Faradayweg 4-6 , D-14195 Berlin , Germany, Nano-Bio Spectroscopy Group and European Theoretical Spectros- copy Facility (ETSF) ,
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