The Sabatier Principle in Electrocatalysis: Basics, Limitations, and Extensions

Abstract

The Sabatier principle, which states that the binding energy between the catalyst and the reactant should be neither too strong nor too weak, has been widely used as the key criterion in designing and screening electrocatalytic materials necessary to promote the sustainability of our society. The widespread success of density functional theory (DFT) has made binding energy calculations a routine practice, turning the Sabatier principle from an empirical principle into a quantitative predictive tool. Given its importance in electrocatalysis, we have attempted to introduce the reader to the fundamental concepts of the Sabatier principle with a highlight on the limitations and challenges in its current thermodynamic context. The Sabatier principle is situated at the heart of catalyst development, and moving beyond its current thermodynamic framework is expected to promote the identification of next-generation electrocatalysts.

Reversible vs. standard hydrogen electrode scale in interfacial electrochemistry from a theoretician's atomistic point of view

“…[34][35][36][37] However, for those electrochemial interfacial systems in which hydrogen adsorbate phases exhibit a Nernstian behavior or in which the stability of non-hydrogen adsorption phases does not depend on pH, it can in principle safely be assumed that the free energy difference ∆G ads H (T, U, pH) does not depend on the electrochemical control parameters, so that this difference can be replaced by the difference in the respective total energies. This also provides an explanation why the typical approximation applied when doing calculations of electrochemical interfaces using the concept of the computational hydrogen electrode , 28,[38][39][40][41][42][43] namely to neglect the influence of electrode potential and pH when calculating the energy of the adsorbate phases, has often yielded results that agree rather nicely with the experiment.…”

A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction

“…Yet, according to Sabatier principle there is a relationship between the catalyst activity and the strength a substrate adsorbs to a surface. It states that the binding energy between the catalyst’s surface and the substrate should not be too strong or too weak ( Ooka et al, 2021 ). Hence, as the d -band center suggests how strong an adsorption would occur, it can be useful for indicating which nanocluster would show a better catalytic activity.…”

Critical Review, Recent Updates on Zeolitic Imidazolate Framework‐67 (ZIF‐67) and Its Derivatives for Electrochemical Water Splitting

“…In a simple 2 electron transfer reaction like HER, the free energy of only one intermediate, that is, surface adsorbed hydrogen, depends upon the catalyst surface on which it is adsorbed. [110] The elementary charge transfer steps of the HER can be written as shown in Scheme 3. [139] If we assume that the reaction may only proceed if all the steps are thermodynamically favorable, then the role of catalyst is to reduce the driving force for the least favorable step.…”