Prediction of boridenes as high-performance anodes for alkaline metal and alkaline Earth metal ion batteries. Issue 48 (15th November 2022)

• Record Type: Journal Article
• Authors: Chen, Baiyi; Liu, Haoliang; Bai, Tianyu; Song, Zifeng; Xie, Jinan; Wu, Kai; Cheng, Yonghong; Xiao, Bing
• Is Part Of: Nanoscale. Volume 14:Issue 48(2022)
• Page Start: 17955
• Page End: 17975
• Publication Date: 2022-11-15
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/d2nr05129j
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : Using the r 2 SCAN-rVV10 functional, the structural and electrochemical properties of boridenes for their use as anode materials in rechargeable metal-ion batteries (Li +, Na +, K +, Mg 2+ and Ca 2+ ) are evaluated. Abstract : We conducted a comprehensive density functional theory investigation using the r 2 SCAN-rVV10 functional on the structural stability and electrochemical properties of boridenes for their use as anode materials in rechargeable alkaline (earth) metal-ion batteries (Li +, Na +, K +, Mg 2+ and Ca 2+ ). According to first-principles molecular dynamics simulations and reaction thermodynamic calculations, Mo4/3 B2 (OH)2 and Mo4/3 B2 F2 are unstable in the presence of alkaline (earth) metal ions due to the surface-conversion reactions between the surface terminations and adsorbates. Meanwhile, the bare Mo4/3 B2 and Mo4/3 B2 O2 monolayers not only can accommodate alkaline (earth) metal ions, but also form stable multi-layer adsorption structures for most of the studied metal ions (Li +, Na +, K +, Mg 2+ and Ca 2+ ). The predicted gravimetric capacities of the bare Mo4/3 B2 monolayer (Mo4/3 B2 O2 ) are 625.9 mA h g −1 (357.3 mA h g −1 ), 247.20 mA h g −1 (392.1 mA h g −1 ), 101.8 mA h g −1 (206.4 mA h g −1 ), 667.0 mA h g −1, and 413.0 mA h g −1 (485.4 mA h g −1 ) for Li +, Na +, K +, Mg 2+ and Ca 2+ ions, respectively. The bare Mo4/3 B2 exhibits lower onset charging open circuit voltages for alkaline (earth) metal ions than that of Mo4/3 B2 O2 . The diffusivities of the metal ions were revealed to be high on the boridene monolayer especially for the outer fully stable adsorption layers, where the migration energy barriers were found to be less than 0.10 eV. Similar to that of MXenes, the negative electron cloud (NEC) also plays a vital role in stabilizing the observed multi-layer adsorption structures for various metal ions on either the bare Mo4/3 B2 or Mo4/3 B2 O2 monolayer.