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

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

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.

Original language	English
Pages (from-to)	40768-40776
Number of pages	9
Journal	International Journal of Hydrogen Energy
Volume	47
Issue number	96
DOIs	https://doi.org/10.1016/j.ijhydene.2021.09.173
Publication status	Published - 2022 Dec 12

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

All Science Journal Classification (ASJC) codes

Renewable Energy, Sustainability and the Environment
Fuel Technology
Condensed Matter Physics
Energy Engineering and Power Technology

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10.1016/j.ijhydene.2021.09.173

Cite this

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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",

year = "2022",

month = dec,

day = "12",

doi = "10.1016/j.ijhydene.2021.09.173",

language = "English",

volume = "47",

pages = "40768--40776",

journal = "International Journal of Hydrogen Energy",

issn = "0360-3199",

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TY - JOUR

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.

UR - https://www.scopus.com/pages/publications/85120705719

UR - https://www.scopus.com/pages/publications/85120705719#tab=citedBy

U2 - 10.1016/j.ijhydene.2021.09.173

DO - 10.1016/j.ijhydene.2021.09.173

M3 - Article

AN - SCOPUS:85120705719

SN - 0360-3199

VL - 47

SP - 40768

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

Abstract

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