Residential College | false |
Status | 已發表Published |
BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights | |
Yangfan Shao1,2; Qian Wang1,3; Liang Hu1,3; Hui Pan2,4![]() ![]() ![]() | |
2019-08 | |
Source Publication | Carbon
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ISSN | 0008-6223 |
Volume | 149Pages:530-537 |
Abstract | One of the major challenging issues in lithium-sulfur (Li-S) batteries is that the lithium polysulfides easily dissolve in the electrolyte and shuttle between anode and cathode. To overcome this problem, an ideal anchoring materials is urgent. In the current work, we explore the potential application of BC2N allotropes (approximated by Type-I and Type-II structures) as anchoring materials for Li-S batteries by using first-principles method with van der Waals interaction. Type-I is a direct-bandgap semiconductor, while type-II is semi-metallic due to inversion symmetry of its structure. They show remarkable but not too strong chemical interaction with S8 and Li2Sx clusters and enhanced electrical conductivity. In addition, the introduction of dopants and defects result in semiconductor-to-metal transition on type-I BC2N, and enhancement of binding energies and still keep intact Li2Sx clusters. Our findings demonstrate that defective and doped BC2N monolayers are promising anchoring materials for Li-S batteries. |
DOI | 10.1016/j.carbon.2019.04.077 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Chemistry ; Materials Science |
WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary |
WOS ID | WOS:000471602000057 |
Scopus ID | 2-s2.0-85065063109 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Hui Pan; Xingqiang Shi |
Affiliation | 1.Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China 2.Joint Key Laboratory of the Ministry of Education,Institute of Applied Physics and Materials Engineering,University of Macau,China 3.Harbin Institute of Technology,Harbin,150080,China 4.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,China |
First Author Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING; Faculty of Science and Technology |
Recommended Citation GB/T 7714 | Yangfan Shao,Qian Wang,Liang Hu,et al. BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights[J]. Carbon, 2019, 149, 530-537. |
APA | Yangfan Shao., Qian Wang., Liang Hu., Hui Pan., & Xingqiang Shi (2019). BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights. Carbon, 149, 530-537. |
MLA | Yangfan Shao,et al."BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights".Carbon 149(2019):530-537. |
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