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Updated: Jun 11, 2025
![Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F55858.jpg&w=3840&q=50)
Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase
Published on: December 4, 2017
Theoretical insights into layered IrO2 for the oxygen evolution reaction
Xian Zhong1, Xin-He Liu1, Hong-Jie Peng1
1Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 611731, China. hjpeng@uestc.edu.cn.
Abstract:
Here we present the density functional theory-based exploration of layered IrO2 polymorphs for the oxygen evolution reaction, as well as a data-driven geometric descriptor for catalytic activity. The layer edges are identified as promising active site motifs with not only low theoretical overpotential but also intriguing structural flexibility and to break the universal energetic scaling through torsional distortion.
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