Please use this identifier to cite or link to this item: https://hdl.handle.net/2440/101523
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Type: Journal article
Title: Advancing the electrochemistry of the hydrogen-evolution reaction through combining experiment and theory
Author: Zheng, Y.
Jiao, Y.
Jaroniec, M.
Qiao, S.
Citation: Angewandte Chemie International Edition, 2015; 54(1):52-65
Publisher: Wiley
Issue Date: 2015
ISSN: 1433-7851
1521-3773
Statement of
Responsibility: 
Yao Zhen, Yan Jiao, Mietek Jaroniec, and Shi Zhang Qiao
Abstract: The electrocatalytic hydrogen-evolution reaction (HER), as the main step of water splitting and the cornerstone of exploring the mechanism of other multi-electron transfer electrochemical processes, is the subject of extensive studies. A large number of high-performance electrocatalysts have been developed for HER accompanied by recent significant advances in exploring its electrochemical nature. Herein we present a critical appraisal of both theoretical and experimental studies of HER electrocatalysts with special emphasis on the electronic structure, surface (electro)chemistry, and molecular design. It addresses the importance of correlating theoretical calculations and electrochemical measurements toward better understanding of HER electrocatalysis at the atomic level. Fundamental concepts in the computational quantum chemistry and its relation to experimental electrochemistry are also presented along with some featured examples.
Keywords: density-functional theory
electrocatalysis
hydrogen-evolution reaction
mechanistic studies
Rights: © 2015 Wiley-VCH Verlag GmBH & Co. KGaA, Weinheim
DOI: 10.1002/anie.201407031
Grant ID: http://purl.org/au-research/grants/arc/DP140104062
http://purl.org/au-research/grants/arc/DP130104459
Appears in Collections:Aurora harvest 3
Chemical Engineering publications

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