Theoretical modeling of the PEMFC catalyst layer: A review of atomistic methods

摘要: Abstract This article reviews recent progress in the catalyst layer modeling of polymer electrolyte membrane fuel cells. Theoretical is important to understand basic chemical, and physical phenomena at atomistic level materials relating these fundamentals properties performance layer. Two fundamentally theoretical methods have been chosen represent models, namely density functional theory (DFT) classical molecular dynamics. In addition, some reactive force field models are highlighted, mathematical framework sufficiently described. The literature review includes contributions that help oxygen reduction reaction including gas-phase trends, solvation effects also presented. Moreover, electric effect discussed along with recently established double reference method DFT framework. Using two simulations based on different axiomatic theories, production current junctions considered respect voltage, elucidating applications simple systems. water transportation via membrane, as well support oxidation Epoxidized carbon support, oxidizable metal-oxide electron localization function analysis provided insights for improving material enable characterization bonding between support. Conclusions future outlook outlined end. Thus present work enlightens towards more realistic models.