Issue 69, 2020

Perspective on theoretical methods and modeling relating to electro-catalysis processes

Abstract

Electro-catalysis is expected to be a promising clean alternative for energy conversion, and the search for effective and stable electro-catalysts is fundamental. Theoretical calculations play an important role in the rational design and optimization of the performance of electro-catalysts by revealing active sites for reactions and corresponding reaction mechanisms. However, the simulation of electrochemical processes under realistic conditions, for instance, electrode–electrolyte interface structures and the dynamic movement of species around the interface, is still limited. In this review, we summarize advances in theoretical methods and models for the description of thermodynamics and kinetics in electro-catalysis, including solvent effects, externally applied potentials, and many-body interactions. Multiple innovative methods and models are covered with specific examples, and the scope for future development is discussed.

Graphical abstract: Perspective on theoretical methods and modeling relating to electro-catalysis processes

Article information

Article type
Feature Article
Submitted
25 apr 2020
Accepted
25 iyn 2020
First published
25 iyn 2020

Chem. Commun., 2020,56, 9937-9949

Perspective on theoretical methods and modeling relating to electro-catalysis processes

Q. Li, Y. Ouyang, S. Lu, X. Bai, Y. Zhang, L. Shi, C. Ling and J. Wang, Chem. Commun., 2020, 56, 9937 DOI: 10.1039/D0CC02998J

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