Pt n ( n = 1, 3, and 4) Cluster-Modified MoSe 2 Nanosheets: A Potential Sensing and Scavenging Candidate for Lithium-Ion Battery State Characteristic Gases

Realizing reliable online detection of characteristic gases (H , C H , CO, and CO ) 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 ( = 1, 3, and 4) clusters are attached to MoSe 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 H , C H , CO, and CO are investigated and enhanced. The results show that Pt ( = 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 ( = 1, 3, and 4)-MoSe system. The large electronic states near the Fermi level are further activated by the modification process, and Pt-MoSe and Pt -MoSe can serve as battery state characteristic gas sensors suitably according to the detection needs of specific target gases, whereas Pt -MoSe 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.