Residential College | false |
Status | 已發表Published |
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 Publication | International Journal of Hydrogen Energy |
ISSN | 0360-3199 |
Volume | 45Issue: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. |
Keyword | 2d Materials First-principles Calculation Hydrogen Evolution Reaction (Her) Transitional-metal Sulphide |
DOI | 10.1016/j.ijhydene.2020.04.092 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
WOS ID | WOS:000537646100039 |
Publisher | PERGAMON-ELSEVIER SCIENCE LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND |
Scopus ID | 2-s2.0-85084381650 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF PHYSICS AND CHEMISTRY INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Kar Wei Ng; Hui Pan |
Affiliation | 1.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 Affilication | Faculty 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. |
Files in This Item: | There are no files associated with this item. |
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment