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Design of novel pentagonal 2D transitional-metal sulphide monolayers for hydrogen evolution reaction
Kin Long Ao1; Yangfan Shao1,2; Iat Neng Chan3; Xingqiang Shi2; Yoshiyuki Kawazoe4,5,6; Ming Yang7; Kar Wei Ng1; Hui Pan1,3
2020-06-11
Source PublicationInternational Journal of Hydrogen Energy
ISSN0360-3199
Volume45Issue:32Pages:16201-16209
Abstract

Due to the unique properties and diverse applications, two-dimensional (2D) nanomaterials have been widely investigated in these years. In this work, a group of new pentagonal 2D transitional-metal sulphide monolayers (MS, M = Fe, Mn, and V) are designed based on density-functional-theory (DFT) calculations. We show that all three monolayer structures are thermally, dynamically and mechanically stable. We find that FeS, MnS and VS are metallic, and FeS and MnS are also magnetic, in which the magnetic moments are contributed by the Fe and Mn atoms, respectively. We further find that these MS monolayers show high activities for hydrogen evolution reactions (HER) as the calculated Gibbs free energies are close to zero electron volt (eV), especially for FeS and VS. Our findings broaden the family of noble-metal-free two-dimensional materials, and also help to develop low cost commercial HER catalysts.

Keyword2d Materials First-principles Calculation Hydrogen Evolution Reaction (Her) Transitional-metal Sulphide
DOI10.1016/j.ijhydene.2020.04.092
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000537646100039
PublisherPERGAMON-ELSEVIER SCIENCE LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
Scopus ID2-s2.0-85084381650
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Document TypeJournal article
CollectionDEPARTMENT OF PHYSICS AND CHEMISTRY
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorKar Wei Ng; Hui Pan
Affiliation1.Joint Key Laboratory of the Ministry of Education,Institute of Applied Physics and Materials Engineering,University,of Macau,Macao
2.Department of Physics,Southern University of Science and Technology,Shenzhen,China
3.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,Macao
4.New Industry Creation Hatchery Center,Tohoku University,Sendai,Japan
5.Department of Physics and Nanotechnology,SRM Institute of Science and Technology,Kattankulathur,603203,India
6.School of Physics,Institute of Science,Suranaree University of Technology,111 University Avenue,Nakhon Ratchasima,30000,Thailand
7.Institute of Materials Research and Engineering (IMRE),A∗STAR (Agency for Science,Technology,and Research),Innovis,2 Fusionopolis Way,138634,Singapore
Corresponding Author AffilicationFaculty of Science and Technology
Recommended Citation
GB/T 7714
Kin Long Ao,Yangfan Shao,Iat Neng Chan,et al. Design of novel pentagonal 2D transitional-metal sulphide monolayers for hydrogen evolution reaction[J]. International Journal of Hydrogen Energy, 2020, 45(32), 16201-16209.
APA Kin Long Ao., Yangfan Shao., Iat Neng Chan., Xingqiang Shi., Yoshiyuki Kawazoe., Ming Yang., Kar Wei Ng., & Hui Pan (2020). Design of novel pentagonal 2D transitional-metal sulphide monolayers for hydrogen evolution reaction. International Journal of Hydrogen Energy, 45(32), 16201-16209.
MLA Kin Long Ao,et al."Design of novel pentagonal 2D transitional-metal sulphide monolayers for hydrogen evolution reaction".International Journal of Hydrogen Energy 45.32(2020):16201-16209.
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