BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights

Shao, Yangfan1,2; Wang, Qian1,3; Hu, Liang1,3; Pan, Hui2,4; Shi, Xingqiang1

2019-08

10.1016/j.carbon.2019.04.077

CARBON   影响因子和分区

0008-6223

1873-3891

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 S-8 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. (C) 2019 Elsevier Ltd. All rights reserved.

SCI ; EI

英语

第一 ; 通讯

Research & Development Office at University of Macau[MYRG2018-00003-IAPME] ; Research & Development Office at University of Macau[MYRG2017-00027-FST]

Chemistry ; Materials Science

Chemistry, Physical ; Materials Science, Multidisciplinary

WOS:000471602000057

PERGAMON-ELSEVIER SCIENCE LTD

20191906882111

Binding energy ; Defects ; Electrodes ; Electrolytes ; Lithium batteries ; Lithium compounds ; Monolayers ; Van der Waals forces

Electric Batteries and Fuel Cells:702 ; Primary Batteries:702.1.1 ; Physical Chemistry:801.4 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Materials Science:951

CHEMISTRY

Web of Science

1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Univ Macau, Inst Appl Phys & Mat Engn, Joint Key Lab, Minist Educ, Macau, Peoples R China
3.Harbin Inst Technol, Harbin 150080, Heilongjiang, Peoples R China
4.Univ Macau, Fac Sci & Technol, Dept Phys & Chem, Macau, Peoples R China

Shao, Yangfan,Wang, Qian,Hu, Liang,et al. BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights[J]. CARBON,2019,149:530-537.

Shao, Yangfan,Wang, Qian,Hu, Liang,Pan, Hui,&Shi, Xingqiang.(2019).BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights.CARBON,149,530-537.

Shao, Yangfan,et al."BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights".CARBON 149(2019):530-537.