Adsorption and gas sensing properties of Cun and Pdn (n = 1–3) clusters modified MoSe2 for lithium battery thermal runaway gases.

Indiscriminate use of lithium battery packs will produce gases called thermal runaway gases, the most important of which are CO, CO 2 , and H 2. Doping transition metals on the MoSe 2 surface can effectively improve the gas detection effect of the substrate, and the application of transition metal clusters can further affect the adsorption process. In this study, transition metal Cu n and Pd n (n=1–3) are used to modify the MoSe 2 substrate to detect the target gases, The process is as follows: [Display omitted] • Different from previous single transition metal and metal oxide modifications, this paper proposes metal cluster modified MoSe 2 substrate. The Cu and Pd are selected as modified metals, and the maximum number of clusters is three. • The improvement effect of Cu n and Pd n (n = 1–3) clusters on the MoSe 2 substrate is obtained through the analysis of binding energy, bandgap, DOS and charge transfer, and the conductivity of the MoSe 2 substrate has been improved. • The adsorption process of thermal runaway gases on six modified substrates is considered. The adsorption performance of the target gases on five modified substrates is ranked as follows: CO>H 2 >CO 2. However, the adsorption effect of CO 2 on the Cu 3 -MoSe 2 substrate is better than that of H 2. • The analysis of molecular orbitals, work functions and sensitivity further verified the roles of Cu n and Pd n (n = 1–3) in detecting thermal runaway gases. The manuscript mainly explores the adsorption behavior and related parameters of Cu n and Pd n (n = 1–3) clusters modified MoSe 2 substrates for thermal runaway gases (CO, CO 2 , H 2) in lithium batteries by DFT. The modified structures are analyzed through E b , band structure, Q t , and DCD. Compared with the MoSe 2 bandgap (1.710 eV), Cu n and Pd n (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 E d , Q t , DCD, and DOS. The adsorption capacity of target gases on Cu-MoSe 2 , Pd-MoSe 2 , Cu 2 -MoSe 2 , Pd 2 -MoSe 2 , and Pd 3 -MoSe 2 substrates is ranked as follows: CO > H 2 > CO 2. The adsorption effect of Cu 3 -MoS 2 substrate on target gases is ranked as follows: CO > CO 2 > H 2. 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. [ABSTRACT FROM AUTHOR]