Theoretical Studies on the Adsorption and Degradation of Carbon-Supported Pt- and Pt-Oxide Nanoparticle Electrocatalysts.

ABSTRACT: The performance of electrocatalysts in fuel cells is not only determined by their efficiency under reaction conditions but also by their stability and potential degradation processes. To investigate these factors, molecular dynamics simulation are performed in order to study the adsorption and detachment behavior of 2-3 nm-sized Pt nanoparticles (NPs) on defective graphite supports with up to 13-atom large vacancies. Larger NPs show stronger adsorption with increasing vacancy size, particularly for surface-oxidized NPs (Pt/O ratio 1:1), due to additional van der Waals interactions alongside covalent Pt-C bonds at defect sites. Detachment simulations reveal that larger vacancy defects significantly increase the energy barrier for detachment, especially for non-oxidized 2 nm NPs, as more Pt

SUBMITTER: Bord J 

PROVIDER: S-EPMC12658937 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature