Catalytic hydrogen evolution reaction on surfaces of metal-nanoparticle-coated zinc-based oxides by first-principles calculations

Wei Che Tseng; Chia Wei Chang; Chao Cheng Kaun; Yen Hsun Su

doi:10.1016/j.ijhydene.2021.09.173

Catalytic hydrogen evolution reaction on surfaces of metal-nanoparticle-coated zinc-based oxides by first-principles calculations

Wei Che Tseng, Chia Wei Chang, Chao Cheng Kaun, Yen Hsun Su

材料科學及工程學系

研究成果: Article › 同行評審

2 引文斯高帕斯（Scopus）

摘要

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.

原文	English
頁（從 - 到）	40768-40776
頁數	9
期刊	International Journal of Hydrogen Energy
卷	47
發行號	96
DOIs	https://doi.org/10.1016/j.ijhydene.2021.09.173
出版狀態	Published - 2022 12月 12

All Science Journal Classification (ASJC) codes

可再生能源、永續發展與環境
燃料技術
凝聚態物理學
能源工程與電力技術

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10.1016/j.ijhydene.2021.09.173

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title = "Catalytic hydrogen evolution reaction on surfaces of metal-nanoparticle-coated zinc-based oxides by first-principles calculations",

abstract = "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.",

author = "Tseng, {Wei Che} and Chang, {Chia Wei} and Kaun, {Chao Cheng} and Su, {Yen Hsun}",

note = "Funding Information: This work was supported in part by the Ministry of Science and Technology, Taiwan , under Grants 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 under Grant AS-iMATE-109-41 , and National Center for High-performance Computing for computing time and facilities. Publisher Copyright: {\textcopyright} 2021 Hydrogen Energy Publications LLC",

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T1 - Catalytic hydrogen evolution reaction on surfaces of metal-nanoparticle-coated zinc-based oxides by first-principles calculations

AU - Tseng, Wei Che

AU - Chang, Chia Wei

AU - Kaun, Chao Cheng

AU - Su, Yen Hsun

N1 - Funding Information: This work was supported in part by the Ministry of Science and Technology, Taiwan , under Grants 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 under Grant AS-iMATE-109-41 , and National Center for High-performance Computing for computing time and facilities. Publisher Copyright: © 2021 Hydrogen Energy Publications LLC

PY - 2022/12/12

Y1 - 2022/12/12

N2 - 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.

AB - 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.

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DO - 10.1016/j.ijhydene.2021.09.173

M3 - Article

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VL - 47

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EP - 40776

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 96

ER -

Catalytic hydrogen evolution reaction on surfaces of metal-nanoparticle-coated zinc-based oxides by first-principles calculations

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