Hu Junshan, Jin Wei, Tan Zhaoyang, Wu Song, Tian Jingyu, Sun Yujie, Ding Chang-Chun
School of science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, China.
Langmuir. 2024 Sep 17;40(37):19396-19403. doi: 10.1021/acs.langmuir.4c01637. Epub 2024 Sep 3.
The design and preparation of anode materials with structural stability, fast ion transmission, and low open-circuit voltage are critical to the development of magnesium ion batteries (MIBs). The feasibility of the unique phase Haeckelite MoS (Hae-MoS) monolayer with Haeckelite structure as a potential anode material for MIBs was investigated using density functional theory (DFT) calculations. The Hae-MoS monolayer exhibits excellent structural stability and semimetallic characteristics with a Dirac cone located at the Gamma point of band structure. Mg ion is easily adsorbed on the Hae-MoS monolayer surface with an adsorption energy of -2.06 eV and can diffuse rapidly with a low diffusion energy barrier (0.3 eV), indicating excellent charge and discharge rates. Most importantly, the Hae-MoS monolayer exhibits a suitable open-circuit voltage, which falls within the desired voltage range and ensures the safety of battery performance. These exceptional properties indicate that the Hae-MoS monolayer can be proposed as a candidate for anode material for MIBs.
设计和制备具有结构稳定性、快速离子传输和低开路电压的阳极材料对于镁离子电池（MIBs）的发展至关重要。利用密度泛函理论（DFT）计算研究了具有六方纤锌矿结构的独特相六方纤锌矿型MoS（Hae-MoS）单层作为MIBs潜在阳极材料的可行性。Hae-MoS单层表现出优异的结构稳定性和半金属特性，在能带结构的Γ点处有一个狄拉克锥。Mg离子易于以-2.06 eV的吸附能吸附在Hae-MoS单层表面，并且能够以低扩散能垒（0.3 eV）快速扩散，表明其具有优异的充放电速率。最重要的是，Hae-MoS单层表现出合适的开路电压，该电压落在所需电压范围内并确保电池性能的安全性。这些优异的性能表明，Hae-MoS单层可被提议作为MIBs阳极材料的候选者。
