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Adsorption behavior of Rh-doped MoS2 monolayer towards SO2, SOF2, SO2F2 based on DFT study
Physica E: Low-dimensional Systems and Nanostructures ( IF 3.3 ) Pub Date : 2020-05-22 , DOI: 10.1016/j.physe.2020.114224
Xianxian Gui , Qu Zhou , Shudi Peng , Lingna Xu , Wen Zeng

It is essential to detect the characteristic gas products of SF6 decomposition for fault diagnosis of gas-insulated switchgear (GIS). The model of Rh doped MoS2 was built by Materials Studio software. The micro process of three SF6 partial dissociation products (SO2, SOF2, SO2F2) approaching the Rh–MoS2 surface and reaching a stable state was simulated. The modification effect of Rh doped MoS2 was studied by the key adsorption parameters such as the adsorption structure, bandgap, absorption energy, charge transfer, the total and partial density of states and electron density difference. As a result, the electrical property and chemical activity are significantly improved in comparison with the pristine MoS2 monolayers by selecting the most stable Rh doping site. Simultaneously, it was found that Rh–MoS2 monolayer had good selectivity and gas sensitivity to SO2 and SOF2 with chemical adsorption. It can also be proved by the desorption time. From the adsorption energy, the adsorption reaction of SO2F2 is not strong, but the transferred charge is large.



中文翻译:

基于DFT研究Rh掺杂的MoS 2单层对SO 2,SOF 2,SO 2 F 2的吸附行为

检测SF 6分解的特征气体产物对于气体绝缘开关设备(GIS)的故障诊断至关重要。Rh掺杂MoS 2的模型是由Materials Studio软件建立的。模拟了三种SF 6部分离解产物(SO 2,SOF 2,SO 2 F 2)接近Rh–MoS 2表面并达到稳定状态的微观过程。Rh掺杂的MoS 2的改性作用通过关键的吸附参数,如吸附结构,带隙,吸收能,电荷转移,状态的总和部分密度以及电子密度差,研究了碳原子数。结果,通过选择最稳定的Rh掺杂位点,与原始的MoS 2单层相比,电性能和化学活性得到显着改善。同时,发现Rh-MoS 2单层具有良好的选择性和对化学吸附的SO 2和SOF 2的气体敏感性。解吸时间也可以证明这一点。从吸附能量来看,SO 2 F 2的吸附反应不强,但转移的电荷较大。

更新日期:2020-05-22
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