Enhancing the Understanding of Hydrogen Evolution and Oxidation Reactions on Pt(111) through Ab Initio Simulation of Electrode/Electrolyte Kinetics

• Published in: Journal of the American Chemical Society Vol. 142; no. 11; pp. 4985 - 4989
• Main Authors: Liu, Ling, Liu, Yuyang, Liu, Chungen
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 18.03.2020
• Subjects: density functional theory; electrodes; electrolytes; energy conversion; Gibbs free energy; hydrogen; hydrogen production; oxidation; platinum
• ISSN: 0002-7863; 1520-5126; 1520-5126
• DOI: 10.1021/jacs.9b13694

The hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) play an important role in hydrogen-based energy conversion. However, the sluggish kinetics in alkaline media has raised debates on the relevant mechanism, especially on the role of surface hydroxyl (OH*). With the potential-...