Revisiting the Active Sites at the MoS2/H2O Interface via Grand-Canonical DFT: The Role of Water Dissociation

• Published in: ACS applied materials & interfaces Vol. 12; no. 28; pp. 31401 - 31410
• Main Authors: Abidi, Nawras, Bonduelle-Skrzypczak, Audrey, Steinmann, Stephan N
• Format: Journal Article
• Language: English
• Published: American Chemical Society 15.07.2020
• Subjects: active sites; catalysts; density functional theory; electrochemistry; Energy, Environmental, and Catalysis Applications; equations; hydrogen production; liquids; molybdenum disulfide; protons; thermodynamics; MoS2; hydrogen evolution reaction; defects; water interface; edges; active sites; grand-canonical DFT

MoS2 is a promising low-cost catalyst for the hydrogen evolution reaction (HER). However, the nature of the active sites remains a subject of debate. By taking the electrochemcal potential explicitly into account using grand-canonical density functional theory (DFT) in combination with the linearize...