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Title: Discovery of hydrogen spillover-based binary electrocatalysts for hydrogen evolution: from theory to experiment
Authors: Tan, Yuan
Zhu, Yucheng
Cao, Xaofei
Liu, Yuhao
Li, Jiayuan
Chen, Zhong
Hu, Jun
Keywords: Engineering::Chemical engineering
Issue Date: 2022
Source: Tan, Y., Zhu, Y., Cao, X., Liu, Y., Li, J., Chen, Z. & Hu, J. (2022). Discovery of hydrogen spillover-based binary electrocatalysts for hydrogen evolution: from theory to experiment. ACS Catalysis, 12(19), 11821-11829.
Journal: ACS Catalysis 
Abstract: Hydrogen spillover-based binary (HSBB) catalysts have attracted more and more attention in recent years because of their unique reaction mechanism, different from traditional single-component catalysts. In this paper, using density functional theory for the screening of materials, we find 11 candidates with excellent hydrogen evolution reaction (HER) performance under acidic conditions. Among them, Pt1Ir1-MoS2has been successfully synthesized and verified through experiment to have exhibited the outstanding catalytic performance as predicted. Detailed analysis of these HSBB catalysts reveals the key role of hydrogen spillover toward efficient water splitting, paving the way for the discovery of widely applicable materials and a feedback loop that delivers materials as designed. Greatly increasing the number of known HSBB catalysts, the current study not only demonstrates the accuracy of our screening of materials but also provides a novel paradigm for accelerating the development of materials and reducing costs.
ISSN: 2155-5435
DOI: 10.1021/acscatal.2c02594
Schools: School of Materials Science and Engineering 
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Catalysis, copyright © 2022 American Chemical Society, after peer review and technical editing by the publisher. To access the final edited and published work see
Fulltext Permission: open
Fulltext Availability: With Fulltext
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