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

IF 3.7 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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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).