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Computational Mapping of Electrocatalytic Interfaces In-Operando Conditions

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The aim of project CAMELLIA (ComputAtional Mapping of ELectrocataLytic InterfAces) is to derive fundamental insights, predict and design electrocatalytic properties (activity, selectivity, stability) of nanoparticles with realistic sizes, under operando conditions. To achieve this goal, a computational approach, based on electronic structure methods – Density Functional Theory calculations – in conjunction with newly developed Artificial Neural Network-trained interatomic potentials, is used. Coverage- , solvent-, and potential-cognizant static and molecular dynamics simulations are employed to develop a methodology for the construction of an open-source computational database, collecting properties of electrocatalytically active interfaces, under relevant experimental conditions. These insights will be used to i. elucidate the in-situ nature of electrocatalyst active sites, in the context of technologically-relevant chemical reactions; ii. bridge the gap between experimental and computational methods in addressing key processes hindering the development of active and stable electrocatalytic materials for successful deployment of fuel cells technology; iii. go beyond state-of-the-art computational models based on well-defined extended surfaces, towards realistic simulations of synthesized nanoparticles, in a complex electrochemical environment.

Dziedzina nauki (EuroSciVoc)

Słowa kluczowe

Program(-y)

Temat(-y)

System finansowania

HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships

Wyświetl wszystkie projekty finansowane w ramach tego programu finansowania

Zaproszenie do składania wniosków

(odnośnik otworzy się w nowym oknie) HORIZON-MSCA-2021-PF-01

Wyświetl wszystkie projekty finansowane w ramach tego zaproszenia

Koordynator

DANMARKS TEKNISKE UNIVERSITET
Wkład UE netto
€ 214 934,40
Koszt całkowity
Brak danych