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Rh-doped MoTe2 Monolayer as a Promising Candidate for Sensing and Scavenging SF6 Decomposed Species: a DFT Study.
Nanoscale Research Letters ( IF 5.5 ) Pub Date : 2020-06-15 , DOI: 10.1186/s11671-020-03361-6
Hongliang Zhu 1 , Hao Cui 2, 3 , Dan He 4 , Ziwen Cui 5 , Xiang Wang 1
Affiliation  

In this work, the adsorption and sensing behaviors of Rh-doped MoTe2 (Rh-MoTe2) monolayer upon SO2, SOF2, and SO2F2 are investigated using first-principles theory, wherein the Rh doping behavior on the pure MoTe2 surface is included as well. Results indicate that TMo is the preferred Rh doping site with Eb of − 2.69 eV, and on the Rh-MoTe2 surface, SO2 and SO2F2 are identified as chemisorption with Ead of − 2.12 and − 1.65 eV, respectively, while SOF2 is physically adsorbed with Ead of − 0.46 eV. The DOS analysis verifies the adsorption performance and illustrates the electronic behavior of Rh doping on gas adsorption. Band structure and frontier molecular orbital analysis provide the basic sensing mechanism of Rh-MoTe2 monolayer as a resistance-type sensor. The recovery behavior supports the potential of Rh-doped surface as a reusable SO2 sensor and suggests its exploration as a gas scavenger for removal of SO2F2 in SF6 insulation devices. The dielectric function manifests that Rh-MoTe2 monolayer is a promising optical sensor for selective detection of three gases. This work is beneficial to explore Rh-MoTe2 monolayer as a sensing material or a gas adsorbent to guarantee the safe operation of SF6 insulation devices in an easy and high-efficiency manner.



中文翻译:


Rh 掺杂 MoTe2 单层作为传感和清除 SF6 分解物质的有前途的候选者:DFT 研究。



本工作利用第一性原理理论研究了Rh掺杂MoTe 2 (Rh-MoTe 2 )单层在SO 2 、SOF 2和SO 2 F 2 上的吸附和传感行为,其中Rh掺杂行为在纯SO 2 、SOF 2 和SO 2 F 2上进行了研究。还包括 MoTe 2表面。结果表明,T Mo是优选的 Rh 掺杂位点, E b为 − 2.69 eV,并且在 Rh-MoTe 2表面上,SO 2和 SO 2 F 2被认为是化学吸附, E ad为 − 2.12 和 − 1.65 eV,分别,而SOF 2被物理吸附, E ad为- 0.46 eV。 DOS分析验证了吸附性能并说明了Rh掺杂对气体吸附的电子行为。能带结构和前沿分子轨道分析提供了Rh-MoTe 2单层电阻型传感器的基本传感机制。恢复行为支持了Rh掺杂表面作为可重复使用的SO 2传感器的潜力,并建议将其作为气体清除剂来去除SF 6绝缘装置中的SO 2 F 2 。介电功能表明Rh-MoTe 2单层是一种有前途的选择性检测三种气体的光学传感器。这项工作有利于探索Rh-MoTe 2单层作为传感材料或气体吸附剂,以保证SF 6绝缘装置的安全运行,轻松高效。

更新日期:2020-06-15
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