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

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.