Objective 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. Fields of science natural sciencescomputer and information sciencesdatabasesnatural scienceschemical sciencescatalysiselectrocatalysisnatural sciencescomputer and information sciencescomputational scienceengineering and technologynanotechnologynano-materialsengineering and technologyenvironmental engineeringenergy and fuelsfuel cells Keywords Electrocatalysis Density Functional Theory ORR HOR Methods Development Accelerated Molecular Dynamics Database Programme(s) HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme Topic(s) HORIZON-MSCA-2021-PF-01-01 - MSCA Postdoctoral Fellowships 2021 Call for proposal HORIZON-MSCA-2021-PF-01 See other projects for this call Funding Scheme MSCA-PF - MSCA-PF Coordinator DANMARKS TEKNISKE UNIVERSITET Net EU contribution € 214 934,40 Address Anker engelunds vej 101 2800 Kongens lyngby Denmark See on map Region Danmark Hovedstaden Københavns omegn Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 0,00
