Structure and energetics of liquid water-hydroxyl layers on Pt(111)

The interactions between liquid water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a molecular dynamics study of their structure and energetics using an ensemble of neural network potentials, which al...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-05, Vol.24 (17), p.9885-989
Hauptverfasser:	Mikkelsen, August E. G, Kristoffersen, Henrik H, Schiøtz, Jakob, Vegge, Tejs, Hansen, Heine A, Jacobsen, Karsten W
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Dynamic structural analysis Fuel cells Hydrogen bonding Hydrogen bonds Molecular dynamics Molecular structure Neural networks Water Water chemistry
Online-Zugang:	Volltext
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