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

Author(s): Qiang Li ¹ ^, ² ^, ³ ^, ⁴ , Yixin Ouyang ¹ ^, ² ^, ³ ^, ⁴ , Shuaihua Lu ¹ ^, ² ^, ³ ^, ⁴ , Xiaowan Bai ¹ ^, ² ^, ³ ^, ⁴ , Yehui Zhang ¹ ^, ² ^, ³ ^, ⁴ , Li Shi ¹ ^, ² ^, ³ ^, ⁴ , Chongyi Ling ¹ ^, ² ^, ³ ^, ⁴ , Jinlan Wang ¹ ^, ² ^, ³ ^, ⁴

Publication date (Electronic): 2020

Journal: Chemical Communications

Publisher: Royal Society of Chemistry (RSC)

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Abstract

Theoretical methods and models for the description of thermodynamics and kinetics in electro-catalysis, including solvent effects, externally applied potentials, and many-body interactions, are discussed.

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.

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Combining theory and experiment in electrocatalysis: Insights into materials design

Zhi Seh, Jakob Kibsgaard, Colin F. Dickens … (2017)

Electrocatalysis plays a central role in clean energy conversion, enabling a number of sustainable processes for future technologies. This review discusses design strategies for state-of-the-art heterogeneous electrocatalysts and associated materials for several different electrochemical transformations involving water, hydrogen, and oxygen, using theory as a means to rationalize catalyst performance. By examining the common principles that govern catalysis for different electrochemical reactions, we describe a systematic framework that clarifies trends in catalyzing these reactions, serving as a guide to new catalyst development while highlighting key gaps that need to be addressed. We conclude by extending this framework to emerging clean energy reactions such as hydrogen peroxide production, carbon dioxide reduction, and nitrogen reduction, where the development of improved catalysts could allow for the sustainable production of a broad range of fuels and chemicals.