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Exploring new two-dimensional monolayers: Pentagonal transition metal borides/carbides (penta-TMB/Cs)
Shao Y.1,2; Shao M.1; Kawazoe Y.3,4; Shi X.2; Pan H.1
2018
Source PublicationJournal of Materials Chemistry A
ISSN20507496 20507488
Volume6Issue:22Pages:10226-10232
Abstract

The development of two-dimensional (2D) materials with high conductivity and catalytic activity is important for the proposed hydrogen economy. Herein, we design a new family of 2D monolayers, pentagonal transition-metal borides/carbides (penta-TMBs and penta-TMCs), as electrocatalysts for the hydrogen evolution reaction (HER) on the basis of density functional theory (DFT). We find that all of the stable 2D penta-TMBs/TMCs are metallic, and 2D WB and HfC are ferromagnetic metals. We demonstrate that penta-TMBs and penta-TMCs show high catalytic performance for the HER. The Gibbs free energy for the adsorption of hydrogen atoms on catalyst surfaces (such as WB and ZrC) is close to the ideal value of zero electron volt (eV). Our findings highlight a new family of promising noble metal-free HER catalysts and provide new insight into the design of advanced 2D materials.

DOI10.1039/c8ta00635k
URLView the original
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Materials Science ; Energy & Fuels
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:000437106300009
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Cited Times [WOS]:20   [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, Peoples R China
3.Tohoku Univ, New Ind Creat Hatchery Ctr, Sendai, Miyagi, Japan
4.SRM Inst Sci & Technol, Dept Phys & Nanotechnol, Kattankulathur 603203, Tamil Nadu, India
First Author AffilicationUniversity of Macau
Recommended Citation
GB/T 7714
Shao Y.,Shao M.,Kawazoe Y.,et al. Exploring new two-dimensional monolayers: Pentagonal transition metal borides/carbides (penta-TMB/Cs)[J]. Journal of Materials Chemistry A,2018,6(22):10226-10232.
APA Shao Y.,Shao M.,Kawazoe Y.,Shi X.,&Pan H..(2018).Exploring new two-dimensional monolayers: Pentagonal transition metal borides/carbides (penta-TMB/Cs).Journal of Materials Chemistry A,6(22),10226-10232.
MLA Shao Y.,et al."Exploring new two-dimensional monolayers: Pentagonal transition metal borides/carbides (penta-TMB/Cs)".Journal of Materials Chemistry A 6.22(2018):10226-10232.
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