Revolutionizing ORR catalyst design through computational methodologies and materials informatics
Lanna E.B. LucchettiDepartment of Chemistry, Simon Fraser University, 8888 University Drive, Burnaby, BC. V5A 1S6, CanadaJ. AlmeidaIlum School of Science, Brazilian Center for Research in Energy and Materials (CNPEM), Zip Code 13083-970, Campinas, São Paulo, BrazilSamira SiahrostamiDepartment of Chemistry, Simon Fraser University, 8888 University Drive, Burnaby, BC. V5A 1S6, Canada
2024en
ABI
Аннотация
The combination of density functional theory (DFT), machine learning, descriptor-based analysis, and computational hydrogen electrode is pivotal in discovering novel classed of active catalysts for oxygen reduction reaction (ORR).
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