Almost 15 years ago, first papers appeared, in which the density functional theory (DFT) was used to predict activity trends of electrocatalytic reactions. That was a major contribution of computational chemistry in building the theory of electrocatalysis. The possibility of computational electrocatalyst design had a massive impact on the way of thinking in modern electrocatalysis. At the same time, substantial criticism towards popular DFT models was developed during the years, due to the oversimplified view on electrified interfaces. Having this in mind, this work proposes an experimental methodology for quantitative description of adsorption energies at solid/liquid interfaces based on the Kelvin probe technique. The introduced approach already gives valuable trends in adsorption energies while in the future should evolve into an additional source of robust values that could complement existing DFT results. The pillars of the new methodology are established and verified experimentally with very promising initial results.

大约15年前，出现了第一篇论文，其中使用密度泛函理论（DFT）来预测电催化反应的活性趋势。那是计算化学对建立电催化理论的重大贡献。计算电催化剂设计的可能性对现代电催化的思维方式产生了巨大影响。同时，由于对电气接口的过分简化，多年来，人们对流行的DFT模型提出了很多批评。考虑到这一点，这项工作提出了一种基于开尔文探针技术定量描述固/液界面吸附能的实验方法。引入的方法已经给出了吸附能的重要趋势，而在将来应该发展为可以补充现有DFT结果的可靠值的其他来源。建立了新方法的支柱，并通过实验进行了验证，并获得了非常有希望的初步结果。