2018
DOI: 10.1021/acsanm.8b00484
|View full text |Cite
|
Sign up to set email alerts
|

Molecular Dynamics Simulation to Reveal Effects of Binder Content on Pt/C Catalyst Coverage in a High-Temperature Polymer Electrolyte Membrane Fuel Cell

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 co… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
2
1

Citation Types

1
11
0

Year Published

2020
2020
2023
2023

Publication Types

Select...
9
1

Relationship

3
7

Authors

Journals

citations
Cited by 26 publications
(13 citation statements)
references
References 51 publications
1
11
0
Order By: Relevance
“…A modified DREIDING force field was used to describe the inter- and intramolecular interactions in the systems. The DREIDING force field has successfully been used to study various polymer electrolyte systems for fuel cells as well as a vast range of organic materials. The embedded atom model (EAM) and F3C force field were used to describe the Pt atoms and the water molecules, respectively. The interactions between the Pt atoms and other components were described by the force field developed by Brunello et al for the Pt slab model.…”
Section: Computational Detailsmentioning
confidence: 99%
“…A modified DREIDING force field was used to describe the inter- and intramolecular interactions in the systems. The DREIDING force field has successfully been used to study various polymer electrolyte systems for fuel cells as well as a vast range of organic materials. The embedded atom model (EAM) and F3C force field were used to describe the Pt atoms and the water molecules, respectively. The interactions between the Pt atoms and other components were described by the force field developed by Brunello et al for the Pt slab model.…”
Section: Computational Detailsmentioning
confidence: 99%
“…We used modified van der Waals parameters as shown in Table 1. The DREIDING force field 22 is known to be reasonable for predicting the structures and dynamics of organic and main-group inorganic molecules [23][24][25][26][27][28] . The total energy ( E total ) was calculated according to Eq.…”
Section: Computational Detailsmentioning
confidence: 99%
“…The DREIDING force field has been widely used to describe PEMFCs systems. [26][27][28][29] The force fields of water molecules and Pt atoms were applied using F3C force field 30 and the embedded-atom method (EAM) force field, respectively. 31 The total potential energy Etotal in PEMFC systems can be calculated using to Eq (1):…”
Section: Force-field and MD Parametersmentioning
confidence: 99%