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Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis
Yuanju Qu1; Chi Tat Kwok2; Yangfan Shao3; Xingqiang Shi4; Yoshiyuki Kawazoe5,6,7; Hui Pan1,8
2021-02-24
Source PublicationInternational Journal of Hydrogen Energy
ISSN0360-3199
Volume46Issue:14Pages:9371-9379
Abstract

Two-dimensional (2D) materials attract enormous attention and show promising applications in many fields of science and technologies (nanodevices, energy storage/harvest and catalytic processes, etc.). Pentagonal compounds emerge as a new family in 2D materials along with classic trigonal transition metal dichalcogenides and MXenes, which have been intensively investigated to date. Encouraged by the successful synthesis of pentagonal PdSe using CVD method, we explore nine pentagonal monolayers, MX (M = Ni, Pd & Pt, and X = S, Se & Te), based on the first-principles calculations. We find that all MX are dynamically and thermodynamically stable, and intrinsic semiconductors. Our results show that PdTe exhibits excellent potential application in solar water splitting due to optimal band gap and suitable band-edge positions matching with both the water reduction and oxidation potentials (0 and 1.23 V vs. NHE). We further find that the majority of MX monolayers (except NiTe) are applicable in photocatalytic oxygen production. Our findings are expected to shed light on the possible synthesis of pentagonal MX and their application in photocatalytic water splitting.

Keyword2d Pentagonal Metal-chalcogenides First-principles Calculation Photocatalysis Water Splitting
DOI10.1016/j.ijhydene.2020.12.085
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, physicalelectroChemistryenergy & Fuels
WOS IDWOS:000631960200011
Scopus ID2-s2.0-85098635361
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Citation statistics
Cited Times [WOS]:4   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorHui Pan
Affiliation1.Joint Key Laboratory of the Ministry of Education,Institute of Applied Physics and Materials Engineering,University of Macau,Macao SAR,999078,China
2.Department of Electromechanical Engineering,Faculty of Science and Technology,University of Macau,Macao SAR,999078,China
3.Department of Physics,Guangdong Provincial Key Laboratory for Computational Science and Material Design,Southern University of Science and Technology,Shenzhen,518055,China
4.College of Physics Science and Technology,Hebei University,Baoding,071002,China
5.New Industry Creation Hatchery Center,Tohoku University,Sendai,Japan
6.Department of Physics and Nanotechnology,SRM Institute of Science and Technology,Kattankulathur,603203,India
7.School of Physics,Institute of Science,Suranaree University of Technology,111 University Avenue,Nakhon Ratchasima,30000,Thailand
8.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,999078,China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING;  Faculty of Science and Technology
Recommended Citation
GB/T 7714
Yuanju Qu,Chi Tat Kwok,Yangfan Shao,et al. Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis[J]. International Journal of Hydrogen Energy,2021,46(14):9371-9379.
APA Yuanju Qu,Chi Tat Kwok,Yangfan Shao,Xingqiang Shi,Yoshiyuki Kawazoe,&Hui Pan.(2021).Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis.International Journal of Hydrogen Energy,46(14),9371-9379.
MLA Yuanju Qu,et al."Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis".International Journal of Hydrogen Energy 46.14(2021):9371-9379.
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