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. 2024 Nov 18;29(22):5433.
doi: 10.3390/molecules29225433.

First-Principles Study of 3 R-MoS2 for High-Capacity and Stable Aluminum Ion Batteries Cathode Material

Bin Wang  1   2   3 , Tao Deng  1   2 , Quan Zhou  1 , Chaoyang Zhang  1 , Xingbao Lu  1 , Renqian Tao  4
Affiliations

First-Principles Study of 3 R-MoS2 for High-Capacity and Stable Aluminum Ion Batteries Cathode Material

Bin Wang et al. Molecules. .

Abstract

Currently, exploring high-capacity, stable cathode materials remains a major challenge for rechargeable Aluminum-ion batteries (AIBs). As an intercalator for rechargeable AIBs, Al3+ produces three times the capacity of AlCl4- when the same number of anions is inserted. However, the cathode material capable of producing Al3+ intercalation is not a graphite material with AlCl4- intercalation but a transition metal sulfide material with polar bonding. In this paper, the insertion mechanism of Al3+ in 3R-MoS2 is investigated using first-principles calculations. It is found that Al3+ tends to insert into different interlayer positions at the same time rather than occupying one layer before inserting into another, which is different from the insertion mechanism of AlCl4- in graphite. Ab initio, molecular dynamics calculations revealed that Al3+ was able to stabilize the insertion of 3R-MoS2. Diffusion barriers indicate that Al3+ preferentially migrates to nearby stabilization sites in diffusion pathway studies. According to the calculation, the theoretical maximum specific capacity of Al3+ intercalated 3R-MoS2 reached 502.30 mAg h-1, and the average voltage of the intercalation was in the range of 0.75-0.96 V. Therefore, 3R-MoS2 is a very promising cathode material for AIBs.

Keywords: 3R-MoS2; aluminum ion battery; cathode; first-principles; intercalation mechanism.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Two preferred inserted positions of Al3+ in 3R-MoS2 (a) at position A and (b) at position B.
Figure 2
Figure 2
Schematic representations (side view) of the optimized structures of the four different intercalated stages with 0, 12, 8, 4 Al3+ inserted in 3R-MoS2: (a) none, (b) stage-1, (c) stage-2, and (d) stage-3.
Figure 3
Figure 3
Total DOSs and partial DOSs of Al3+ intercalated 3R-MoS2 for stage-1. The Fermi level is set at zero, marked by the dashed line.
Figure 4
Figure 4
(a) Schematic representation of the diffusion barriers for the three pathways, (b) comparison of diffusion barriers for different paths.
Figure 5
Figure 5
Voltage profile diagram of Al3+ intercalated 3R-MoS2 system against Al/A3+.
See this image and copyright information in PMC

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