CAMELLIA
Financiado
Computational Mapping of Electrocatalytic Interfaces In-Operando Conditions
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 realisti...
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.
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Duración del proyecto: 23 meses
Fecha Inicio: 2022-05-19
Fecha Fin: 2024-05-14
Fecha Fin: 2024-05-14
Línea de financiación: concedida
El organismo HORIZON EUROPE notifico la concesión del proyecto el día 2024-05-14
Línea de financiación objetivo
El proyecto se financió a través de la siguiente ayuda:
HORIZON-MSCA-2021-PF-01-01:
MSCA Postdoctoral Fellowships 2021
Cerrada
hace 3 años
Presupuesto
El presupuesto total del proyecto asciende a
215K€
Líder del proyecto
DANMARKS TEKNISKE UNIVERSITET
No se ha especificado una descripción o un objeto social para esta compañía.
Perfil tecnológico
TRL
4-5
Perfil tecnológico
TRL
4-5