Enhancing the understanding of hydrogen evolution and oxidation reactions on Pt(111) through ab initio simulation of electrode/electrolyte kinetics.

  title={Enhancing the understanding of hydrogen evolution and oxidation reactions on Pt(111) through ab initio simulation of electrode/electrolyte kinetics.},
  author={Ling Liu and Yuyang Liu and Chungen Liu},
  journal={Journal of the American Chemical Society},
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-related free energy profiles obtained with density functional theory (DFT) calculations, the full pH range transient kinetics simulation of HER/HOR polarization curves on Pt(111) agrees well with… 
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