Rh-doped MoTe2 Monolayer as a Promising Candidate for Sensing and Scavenging SF6 Decomposed Species: a DFT Study

Abstract

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.

Selective Detection of Carbon Monoxide on P-Block Doped Monolayers of MoTe2

“…This limits the number of analytes compatible with pristine TMDs. Hence, a significant effort has been put into the modification of TMDs to enhance their sensitivity toward selected molecules. − In the most common approaches, the sheets have been decorated with nanoparticles − or single atoms, or they have been doped with single-atom impurities. ,− Doping has been shown especially effective in enhancing the values of adsorption energy and charge transfer for nitrogen − and sulfur-containing gases, − as well as other compounds including formaldehyde (CH 2 O), , ethylene oxide (C 2 H 4 O), and histamine (C 5 H 9 N 3 ) . However, the reported values often indicated that the doping facilitated strong chemisorption.…”

Selective and sensitive toxic gas-sensing mechanism in a 2D Janus MoSSe monolayer

“…Though NO 2 had a higher adsorption energy, it exhibited the highest recovery time of 222 s and 1800 s on S and Se sites, respectively, at 300 K. However, this recovery time at room temperature was comparable with other reported values of NO 2 sensing, which range in the order of 10 2 –10 3 s. 37,56,62 Yet, this recovery time would be controlled when the temperature rises because it varies with the working temperature. 37,56,62,63 Also, the recovery times of 47.1/29.5 ms and 5.76 ms/1.30 s on S and Se sites, respectively, for NO/SO 2 make MoSSe credible for reprocessing in several seconds while performing NO and SO 2 detection. The recovery time for NH 3 , HCN, CO 2 , CO and H 2 S gases detection was in the order of μs, which indicated a good response in the desorption process of these gases from the monolayer.…”

Research status of gas sensing performance of MoTe2-based gas sensors: A mini review

“…In addition, Zhu, H.L. and others (Zhu et al, 2020) explored the gas-sensing properties of Rh-MoTe 2 for SF 6 decomposition products based on first-principles, and found that Rh-MoTe 2 monolayer showed good adsorption performance for SOF 2 . Jiang et al (2022) chose the metal ruthenium with high chemical activity as the doping element, and calculated the adsorption of SF 6 decomposition products on Ru-MoTe 2 monolayer based on density functional theory, the adsorption capacity of the system to the decomposition products was significantly improved after Ru doping.…”