Breath-like interlayer bonding facilitates efficient metal-ion storage in bilayer borophene with decreased adherence capabilities on Ag substrate

被引：4

作者：

Chen, Xianfei ^{[1
,2
]}

Ma, Linghuan ^{[2
]}

Li, Deqiao ^{[2
]}

Guo, Yubing ^{[2
]}

Huang, Yi ^{[1
,3
]}

Shu, Chaozhu ^{[1
,2
]}

Zhang, Peicong ^{[1
,2
]}

Xiao, Beibei ^{[4
]}

机构：

[1] Chengdu Univ Technol, State Key Lab Geohazard Prevent & Geoenvironm Prot, Chengdu 610059, Peoples R China

[2] Chengdu Univ Technol, Coll Mat & Chem & Chem Engn, Chengdu 610059, Peoples R China

[3] Chengdu Univ Technol, Coll Environm & Ecol, Chengdu 610059, Peoples R China

[4] Jiangsu Univ Sci & Technol, Sch Energy & Power Engn, Zhenjiang 212003, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2024年 / 643卷

关键词：

BL borophene; Alkali-ions batteries; First-principle calculation; Anode materials; PROMISING ANODE MATERIAL; GENERALIZED GRADIENT APPROXIMATION; AB-INITIO PREDICTION; LITHIUM-ION; BORON; MONOLAYER; DIFFUSION; EXFOLIATION; ADSORPTION; STABILITY;

D O I：

10.1016/j.apsusc.2023.158702

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The fabrication of bilayer borophene presents an alternative approach to tackle the challenges related to ther-modynamic stability and the detachment of monolayer borophene from the metal substrate, which currently restrict its practical application. However, recent theoretical investigations have revealed that the structural arrangement of the most energetic free-standing bilayer borophene, denoted as BL-alpha+ borophene, is different from the configuration observed experimentally (Nat. Mater. 2022, 21, 35-40). Herein, the effects of introducing an additional stratum of borophene on the electronic properties, mechanical performance, adherence capabilities towards Ag (1 1 1), and electrochemical performance as an anode material for alkali-ions batteries has been thoroughly examined. The results demonstrate that free-standing BL-alpha+ borophene manifests a reduced energy adhesion (Eadh) of-0.059 eV angstrom- 2 when contrasted with its monolayer counterpart. Furthermore, the interlayer B-B bonding exhibits a breath-like dilatation and contraction behavior during metal-ion adsorption/desorption, leading to remarkable theoretical capacities of 1351.6 mAh/g for Li-ion anodes, 1351.6 mAh/g for Na-ion an-odes, and 450.53 mAh/g for K-ion anodes, accompanied by moderate diffusion barriers of 0.58 eV, 0.34 eV, and 0.23 eV for Li, Na, and K ions, respectively. These results provide valuable insights into the application of borophene-based electrode materials that exhibit improved stability through a "self-stacking" mechanism.

引用

页数：10