Improved Transport Properties and Novel Li Diffusion Dynamics in van der Waals C2N/Graphene Heterostructure as Anode Materials for Lithium-Ion Batteries: A First-Principles Investigation

2019 ◽  
Vol 123 (6) ◽  
pp. 3353-3367 ◽  
Author(s):  
Yingchun Ding ◽  
Bing Xiao ◽  
Jiling Li ◽  
Qijiu Deng ◽  
Yunhua Xu ◽  
...  
Keyword(s):  
Transport Properties ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Van Der Waals ◽  
Lithium Ion ◽  
Diffusion Dynamics

First principles study of P-doped borophene as anode materials for lithium ion batteries

2018 ◽  
Vol 427 ◽  
pp. 198-205 ◽  
Author(s):  
Hui Chen ◽  
Wei Zhang ◽  
Xian-Qiong Tang ◽  
Yan-Huai Ding ◽  
Jiu-Ren Yin ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion ◽  
First Principles Study

First-principles study of monolayer SnS2(1−x)Se2x alloys as anode materials for lithium ion batteries

2018 ◽  
Vol 457 ◽  
pp. 256-263 ◽  
Author(s):  
Tianxing Wang ◽  
Lizhi Yin ◽  
Rumeng Zhao ◽  
Congxin Xia ◽  
Xu Zhao ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion ◽  
First Principles Study

Structural, electronic, sodium diffusion and elastic properties of Na–P alloy anode for Na-ion batteries: Insight from first-principles calculations

2016 ◽  
Vol 30 (32n33) ◽  
pp. 1650385 ◽  
Author(s):  
Huansheng Lu ◽  
Bo Xu ◽  
Jing Shi ◽  
Musheng Wu ◽  
Yinquan Hu ◽  
...  
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Anode Materials ◽  
Three Dimensional ◽  
Lithium Ion ◽  
Sodium Concentration ◽  
First Principles Calculations ◽  
High Sodium ◽  
Intermediate Phases ◽  
Diffusion Dynamics

Sodium-ion batteries (NIBs) as an alternative to lithium-ion batteries (LIBs) have recently received great attentions because of the relatively high abundance of sodium. Searching for suitable anode materials has always been a hot topic in the field of NIB study. Recent reports show that phosphorus-based materials are potential as the anode materials for NIBs. Using first-principles calculations, herein, we study the atomic and electronic structures, diffusion dynamics and intrinsic elastic properties of various Na–P alloy compounds (NaP5, Na3P[Formula: see text], NaP and Na3P) as the intermediate phases during Na extraction/insertion in phosphorus-based anode materials. It is found that all the crystalline phases of Na–P alloy phases considered in our study are semiconductors with band gaps larger than that of black phosphorus (BP). The calculations of Na diffusion dynamics indicate a relatively fast Na diffusion in these materials, which is important for good rate performance. In addition, the diffusion channels of sodium ions are one-dimensional in NaP5 phase and three-dimensional in other three phases (Na3P[Formula: see text], NaP and Na3P). Elastic constant calculations indicate that all four phases are mechanically stable. Among them, however, NaP5, Na3P[Formula: see text] and NaP alloy phases are ductile, while the fully sodiated phase Na3P is brittle. In order to improve the electrochemical performance of Na–P alloy anodes for NIBs, thus, promoting ductility of Na–P phase with high sodium concentration may be an effective way.

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