アイテム詳細

要旨

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.