Abstract
The manuscript mainly explores the adsorption behavior and related parameters of Cun and Pdn (n = 1–3) clusters modified MoSe2 substrates for thermal runaway gases (CO, CO2, H2) in lithium batteries by DFT. The modified structures are analyzed through Eb, band structure, Qt, and DCD. Compared with the MoSe2 bandgap (1.710 eV), Cun and Pdn (n = 1–3) clusters modifications reduce the bandgap and become more compact. During the modification process, the metal clusters acquire electrons from the substrate and change the DOS of the substrate. The metal clusters improve the conductivity of the substrate. The adsorption and sensing properties between target gases and the substrates through the analysis of the Ed, Qt, DCD, and DOS. The adsorption capacity of target gases on Cu-MoSe2, Pd-MoSe2, Cu2-MoSe2, Pd2-MoSe2, and Pd3-MoSe2 substrates is ranked as follows: CO > H2 > CO2. The adsorption effect of Cu3-MoS2 substrate on target gases is ranked as follows: CO > CO2 > H2. Analysis of molecular orbitals, work functions, and sensitivity can describe the adsorption effect of the substrates on the target gases. The results provide a theoretical basis for the development of gas sensors for detecting the operating status of lithium batteries.
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