Main Descriptors To Correlate Structures with the Performances of Electrocatalysts

Abstract

Traditional trial and error approaches to search for hydrogen/oxygen redox catalysts with high activity and stability are typically tedious and inefficient. There is an urgent need to identify the most important parameters that determine the catalytic performance and so enable the development of design strategies for catalysts. In the past decades, several descriptors have been developed to unravel structure–performance relationships. This Minireview summarizes reactivity descriptors in electrocatalysis including adsorption energy descriptors involving reaction intermediates, electronic descriptors represented by a d‐band center, structural descriptors, and universal descriptors, and discusses their merits/limitations. Understanding the trends in electrocatalytic performance and predicting promising catalytic materials using reactivity descriptors should enable the rational construction of catalysts. Artificial intelligence and machine learning have also been adopted to discover new and advanced descriptors. Finally, linear scaling relationships are analyzed and several strategies proposed to circumvent the established scaling relationships and overcome the constraints imposed on the catalytic performance.

Accelerating the development of electrocatalysts for electrochemical nitrogen fixation through theoretical and computational approaches

“…41,52 When using theoretical methods to guide the catalyst design, it is necessary to excavate descriptors that correlate directly with experimental evaluation criteria. 53,54 This builds a bridge between theory and experiment, providing critical insights for the design and optimization of electrode materials.…”

DFT-Assisted Low-Dimensional Carbon-based Electrocatalysts Design and Mechanism Study: A Review

“…Fermi softness can also be an efficient descriptor to predict the catalytic performance of carbonbased catalysts. [79][80][81][82][83] Gao and co-workers designed a series of catalysts named Fe/GS, which are composed of Fe atom serves as the active site and different graphene such as single and double vacancy graphene serves as the substrate. 81 They further demonstrated that Fermi softness of Fe/GS and the O2 adsorption energy exhibit a strong positive linear correlation (R 2 = 0.81) at kT = 1.15 eV.…”

Engineering the spin configuration of electrocatalysts for electrochemical renewable conversions

“…[6][7][8] Except for the classical thermodynamic adsorption energy descriptors, several theories based on the electrons, including d-band center theory, unsaturated metal coordination, and electronic spin state theory, have also been further proposed. [9][10][11] These theories are generally concentrated on the electronic structures and distributions, as well as the spin phenomenon of electrons as an intrinsic property.…”