Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 47, Issue 96, Pages 40768-40776Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2021.09.173
Keywords
First principle calculation; Zinc oxide; Zinc tin oxide; Hydrogen evolution reaction; Catalytic material
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Funding
- Ministry of Science and Technology, Taiwan [MOST-109-2221-E-006-024-MY3/109-2224-E-006-009/110-2224-E-006-007/107-2112-M-001-036-MY3/110-2923-M-001-003-MY3]
- Academia Sinica, Taiwan [AS-iMATE-109-41]
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Using first-principles calculations, this study investigates the hydrogen evolution reaction on noble-metal-nanoparticle-coated zinc or zinc-tin oxide surfaces. The Pt/ZnO structure shows the best performance among the six catalytic structures.
Using first-principles calculations, we investigate the hydrogen evolution reaction (HER) on the noble-metal-nanoparticle-coated zinc or zinc-tin oxide surfaces. Among the six catalytic structures, the adsorption free energy of Au/ZnO structure is closest to zero. The relative energy diagrams reveal that Volmer-Heyrovsky mechanism on the NP (oxide) reactive site dominants the HER process on NP/ZTO (Pt/ZnO and Au/ZnO) structures. However, comparing the adsorption free energy and primary energy barrier of the prefer path of each structure, the Pt/ZnO structure shows the best performance for the HER process. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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