Abstract
Full atomistic molecular dynamics simulations were performed to provide detailed information on the morphologies of Pt/C catalyst with varying poly(tetrafuoroethylene) (PTFE) binder contents. Changes in the surface configuration and PTFE coverage on Pt particles with changing binder content were examined on the molecular level; this coverage can affect the catalytic performance of Pt particles and PTFE binding. The PTFE binder content in the prepared solutions ranged from 4.0 to 35.1 wt %. From Pt-PTFE pair correlation analysis, the coordination number of this pair increased from 0.43 to 1.23 as the PTFE binder content increased from 4.0 to 35.1 wt %, with a concomitant 40.0 to 84.0% change in coverage over the Pt surface. At low PTFE content, the PTFE binder was dispersed between Pt particles and the carbons on the Pt/C surface to form a triple-phase boundary. Subsequently, Pt particles become increasingly covered by PTFE with increasing binder content. However, no significant changes were observed when ...
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