Department of Materials Science and Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States.
J Phys Chem Lett. 2023 May 11;14(18):4164-4171. doi: 10.1021/acs.jpclett.3c00534. Epub 2023 Apr 27.
Cyclic voltammetry (CV) is a standard technique to analyze the current-potential characteristics of the hydrogen evolution reaction (HER). Herein, we develop a computational quantum-scaled CV model for the HER building on the Butler-Volmer relation for a transfer process. Owing to a and rate constant verified by fitting to experimental cyclic voltammograms of elemental metals, we show that the model quantifies the exchange current─the main analytical descriptor for HER activity─solely using the hydrogen adsorption free energy obtained from density functional theory calculations. Furthermore, the model resolves controversies over analytical studies for HER kinetics.
循环伏安法（CV）是分析析氢反应（HER）电流-电位特性的标准技术。在此，我们基于转移过程的 Butler-Volmer 关系，为 HER 开发了一种计算量子标度的 CV 模型。由于通过拟合元素金属的实验循环伏安图验证了 和 速率常数，我们表明该模型仅使用从密度泛函理论计算获得的氢吸附自由能来量化交换电流——HER 活性的主要分析描述符。此外，该模型解决了 HER 动力学分析研究中的争议。
