Ptn (n = 1, 3, and 4) Cluster-Modified MoSe2 Nanosheets: A Potential Sensing and Scavenging Candidate for Lithium-Ion Battery State Characteristic Gases

IF 3.9 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Langmuir Pub Date : 2025-01-14 DOI:10.1021/acs.langmuir.4c04573

Zhixian Zhang, Tian-Yi Sang, Chutian Yu, Lintao Ma, Yi Ao, Chengzhi Zhou, Xingang Chen, Zhipeng Ma, Chunyan Li, Weigen Chen

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Abstract

Realizing reliable online detection of characteristic gases (H₂, C₂H₄, CO, and CO₂) in lithium-ion batteries is crucial to maintain the safe and stable operation of power equipment and new energy storage power plants. In this study, transition metal Pt_n (n = 1, 3, and 4) clusters are attached to MoSe₂ nanosheets for the first time based on density functional theory using the perfect crystalline facet modification method, and the adsorption characteristics and electronic behaviors of H₂, C₂H₄, CO, and CO₂ are investigated and enhanced. The results show that Pt_n (n = 1, 3, and 4) is reliably chemically connected to the substrate without any significant deformation of the geometry. The adsorption properties as well as the band gap, DOS, and LUMO–HOMO are optimized for the modified Gas/Pt_n (n = 1, 3, and 4)-MoSe₂ system. The large electronic states near the Fermi level are further activated by the modification process, and Pt-MoSe₂ and Pt₄-MoSe₂ can serve as battery state characteristic gas sensors suitably according to the detection needs of specific target gases, whereas Pt₃-MoSe₂ can be used as a good adsorbent for effective and reliable scavenging of battery state characteristic gases and is further applied to energy and power equipment and new energy storage power plants.

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Ptn （n = 1,3和4）簇修饰MoSe2纳米片：锂离子电池状态特征气体的潜在传感和清除候选者

实现锂离子电池特征气体（H2、C2H4、CO、CO2）的可靠在线检测，对于维护电力设备和新型储能电站的安全稳定运行至关重要。本研究基于密度功能理论，采用完美晶面修饰方法，首次将过渡金属Ptn （n = 1,3和4）团簇附着在MoSe2纳米片上，研究并增强了MoSe2纳米片对H2、C2H4、CO和CO2的吸附特性和电子行为。结果表明，Ptn （n = 1,3,4）可靠地与衬底化学连接，没有明显的几何变形。对改性的Gas/Ptn (n = 1,3,4)-MoSe2体系的吸附性能、带隙、DOS和LUMO-HOMO进行了优化。改性工艺进一步激活了费米能级附近的大电子态，Pt-MoSe2和Pt4-MoSe2可以根据特定目标气体的检测需要，适当地作为电池状态特征气体传感器，而Pt3-MoSe2可以作为良好的吸附剂，有效可靠地清除电池状态特征气体，并进一步应用于能源电力设备和新型储能电站。

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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).