Oxygen adsorption on high-index faceted Pt nanoparticles

High-index faceted Pt nanoparticles with excellent electrocatalytic performances are promising to efficiently accelerate the oxygen reduction reactions in fuel cells. By adopting the hybrid grand canonical Monte Carlo reactive molecular dynamics (GCMC/RMD) simulations, we examined the oxygen adsorpt...

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Published inPhysical chemistry chemical physics : PCCP Vol. 23; no. 32; pp. 17323 - 17328
Main Authors Lin, Wu-Yang, Huang, Rao, Li, Lei, Wen, Yu-Hua
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 28.08.2021
Subjects
Adsorption
Fuel cells
Molecular dynamics
Nanoparticles
Oxygen reduction reactions
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Summary:High-index faceted Pt nanoparticles with excellent electrocatalytic performances are promising to efficiently accelerate the oxygen reduction reactions in fuel cells. By adopting the hybrid grand canonical Monte Carlo reactive molecular dynamics (GCMC/RMD) simulations, we examined the oxygen adsorption on three 24-facet nanoparticles respectively enclosed by {310}, {311}, and {331} high-index facets. The site-dependent adsorption energies on each open-structure surface are calculated. Meanwhile, the adsorption ratios under various pressures and temperatures are presented. It is revealed that the adsorption capacity of these high-index faceted nanoparticles is considerably higher than that of the ones terminated by low-index facets. Moreover, oxygen adsorption exerts a significant impact on their thermodynamic behaviors. The oxygen adsorption behaviors of three 24-facet nanoparticles respectively enclosed by {310}, {311}, and {331} high-index facets are investigated.
Bibliography:Electronic supplementary information (ESI) available. See DOI
10.1039/d1cp02629a
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp02629a