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Electronic, Magnetic, and Catalytic Properties of Thermodynamically Stable Two-Dimensional Transition-Metal Phosphides
Shao, Yangfan1,2; Shi, Xingqiang2; Pan, Hui1
2017-10-24
Source PublicationCHEMISTRY OF MATERIALS
ISSN0897-4756
Volume29Issue:20Pages:8892-8900
Abstract

Two-dimensional (2D) nanomaterials have attracted extensive interest due to their unique properties and versatile applications. In the current work, a new family of 2D nanostructures, 2D transition-metal phosphide monolayer (M2P), is designed to find its multifunctional applications on the basis of density functional theory (DFT) calculations. We show that the 2D M2P monolayers are thermodynamically stable by carrying out molecular dynamic simulations, analyzing their phonon dispersions, and calculating their mechanical properties. We find that all of the stable 2D M2P monolayers are metallic, and their magnetic states strongly depend on the transition metals and geometric phases. We further demonstrate that 2D W2P and Fe2P monolayers in the 2H phase show the best catalytic performance in hydrogen evolution reaction (HER) due to the relatively low overpotentials at high hydrogen coverage. Importantly, oxygen functionalization can efficiently improve the HER activities of the 2D M2P monolayers at low hydrogen coverage. Our systematic study predicts that these new thermodynamically stable 2D transition-metal phosphides could be applicable in nanodevices, spintronics, and electrocatalysis.

DOI10.1021/acs.chemmater.7b03832
URLView the original
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary
WOS IDWOS:000413884900036
PublisherAMER CHEMICAL SOC
The Source to ArticleWOS
Fulltext Access
Citation statistics
Cited Times [WOS]:18   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Affiliation1.Univ Macau, Inst Appl Phys & Mat Engn, Macau, Peoples R China
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
First Author AffilicationUniversity of Macau
Recommended Citation
GB/T 7714
Shao, Yangfan,Shi, Xingqiang,Pan, Hui. Electronic, Magnetic, and Catalytic Properties of Thermodynamically Stable Two-Dimensional Transition-Metal Phosphides[J]. CHEMISTRY OF MATERIALS,2017,29(20):8892-8900.
APA Shao, Yangfan,Shi, Xingqiang,&Pan, Hui.(2017).Electronic, Magnetic, and Catalytic Properties of Thermodynamically Stable Two-Dimensional Transition-Metal Phosphides.CHEMISTRY OF MATERIALS,29(20),8892-8900.
MLA Shao, Yangfan,et al."Electronic, Magnetic, and Catalytic Properties of Thermodynamically Stable Two-Dimensional Transition-Metal Phosphides".CHEMISTRY OF MATERIALS 29.20(2017):8892-8900.
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