H‐/dT‐MoS 2 ‐on‐MXene Heterostructures as Promising 2D Anode Materials for Lithium‐Ion Batteries: Insights from First Principles

2019 ◽  
Vol 2 (8) ◽  
pp. 1900045 ◽  
Author(s):  
Yangfan Shao ◽  
Penglai Gong ◽  
Hui Pan ◽  
Xingqiang Shi
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion

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

Si-Ni Alloy as Anode Materials for Lithium Ion Batteries: A First-Principles Study

2018 ◽  
Vol 913 ◽  
pp. 838-845
Author(s):  
Zhao Wen Huang ◽  
Wen Ping Xiao ◽  
Jing Yang Li ◽  
She Jun Hu ◽  
Xian Hua Hou
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Volume Expansion ◽  
Anode Materials ◽  
Lithium Ion ◽  
Reversible Capacity ◽  
Expansion Ratio ◽  
Covalent Bonds ◽  
Plane Wave Method ◽  
Ni Alloy

It is an efficient way for reducing the volume expansion ratio of Si-based anode materials by adding a second component to become Si-M systems. In this paper, based on first-principle plane wave method, Si-Ni alloy interphases was studied as anode materials for lithium ion batteries. The results show that the addition of Ni can reduce the volume expansion ratio of Si to some extent. And the volume expansion ratios of LiSiNi2 and LiSiNi3 were 32.451% and 32.753% respectively, which were smaller than other phases in Li-Si-Ni alloy. Based on the two key parameters(the volume expansion ratio and the lithium intercalation formation energy), it is considered that SiNi3 is the best one among the Si-Ni alloy interphases. The Li-Si covalent bonds are the main source of reversible capacity among the Li-Si-Ni alloy phases.

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