Adsorption of LIBs Thermal Runaway Gases on TM-Decorated HfS2 Surface: A DFT Study

IF 3.7 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Langmuir Pub Date : 2024-06-26 DOI:10.1021/acs.langmuir.4c01566

Xinchun Li, Pengtao Wang, Kun Xie, Chao Zhang, Xiao Liu* and Long Lin*,

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Abstract

With the wide application of lithium-ion batteries (LIBs) in different fields, safety accidents occur frequently. Therefore, it is necessary to monitor the thermal runaway gas for an early warning. In this article, the adsorption properties of the characteristic gases of LIBs thermal runaway gases are studied by density functional theory (DFT). The adsorption structure of TM (Co/Rh/Ir)-decorated HfS₂ (TM@HfS₂) is established, and its adsorption properties for C₂H₄, CH₄, and CO are studied. The adsorption energy, charge transfer, band, DOS, charge difference density, work function, and recovery time are discussed in detail. The results show that Ir@HfS₂ has the strongest adsorption performance for C₂H₄ and CO, so C₂H₄ and CO can be stably adsorbed on the surface of the Ir@HfS₂ monolayer. The adsorption energy of CH₄ on Co@HfS₂ is stronger than those of Rh@HfS₂ and Ir@HfS₂, but the adsorption energy is still very small. By applying biaxial strain to Co@HfS₂, we found that the adsorption energy increases with the increase in negative strain. This study provides a theoretical basis for the regulation of the adsorption properties of HfS₂ by different transition metals.

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TM-Decorated HfS2 表面对 LIB 热失控气体的吸附：DFT 研究。

随着锂离子电池（LIB）在不同领域的广泛应用，安全事故频发。因此，有必要对热失控气体进行监测以提前预警。本文利用密度泛函理论（DFT）研究了锂离子电池热失控气体特征气体的吸附特性。建立了 TM（Co/Rh/Ir）装饰 HfS2（TM@HfS2）的吸附结构，并研究了其对 C2H4、CH4 和 CO 的吸附特性。详细讨论了吸附能、电荷转移、带、DOS、电荷差密度、功函数和恢复时间。结果表明，Ir@HfS2 对 C2H4 和 CO 的吸附性能最强，因此 C2H4 和 CO 可以稳定地吸附在 Ir@HfS2 单层表面。CH4在Co@HfS2上的吸附能要强于Rh@HfS2和Ir@HfS2，但吸附能仍然很小。通过对 Co@HfS2 施加双轴应变，我们发现吸附能随着负应变的增加而增加。这项研究为不同过渡金属调节 HfS2 的吸附特性提供了理论依据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Langmuir 化学-材料科学：综合

CiteScore

6.50

自引率

10.30%

发文量

1464

审稿时长

2.1 months

期刊介绍： Langmuir is an interdisciplinary journal publishing articles in the following subject categories: Colloids: surfactants and self-assembly, dispersions, emulsions, foams Interfaces: adsorption, reactions, films, forces Biological Interfaces: biocolloids, biomolecular and biomimetic materials Materials: nano- and mesostructured materials, polymers, gels, liquid crystals Electrochemistry: interfacial charge transfer, charge transport, electrocatalysis, electrokinetic phenomena, bioelectrochemistry Devices and Applications: sensors, fluidics, patterning, catalysis, photonic crystals However, when high-impact, original work is submitted that does not fit within the above categories, decisions to accept or decline such papers will be based on one criteria: What Would Irving Do? Langmuir ranks #2 in citations out of 136 journals in the category of Physical Chemistry with 113,157 total citations. The journal received an Impact Factor of 4.384*. This journal is also indexed in the categories of Materials Science (ranked #1) and Multidisciplinary Chemistry (ranked #5).