Potential and support-dependent hydrogen evolution reaction activation energies on sulfur vacancies of MoS2 from GC-DFT

We present a detailed mechanistic study of HER at the sulfur vacancy VS of 2H–MoS2. We evaluate the Volmer, Tafel, and Heyrovsky transition states for the different possible reaction steps, determining the activation energy as a function of the electrochemical potential via grand-canonical density f...

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Veröffentlicht in:	International journal of hydrogen energy 2023-03, Vol.48 (23), p.8478-8488
Hauptverfasser:	Abidi, Nawras, Bonduelle-Skrzypczak, Audrey, Steinmann, Stephan N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Activation energies Chemical Sciences Grand-canonical DFT Hydrogen evolution reaction MoS2 Basal plane or physical chemistry Sulfur vacancies Support effect Theoretical and
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