Theoretical screening into Ru-doped MoS₂ monolayer as a promising gas sensor upon SO₂ and SOF₂ in SF₆ insulation devices

Pd-Decorated WTe2 Monolayer as a Favorable Sensing Material toward SF6 Decomposed Species: A DFT Study

“…The DFT calculations in this work were conducted in the DMol 3 package, including the Pd-decorating process on the WTe 2 monolayer and the gas adsorption processes, in which the Perdew–Burke–Ernzerhof function within the generalized gradient approximation was defined to consider the exchange correlation interactions, and the DFT-D2 method was employed to deal with the van der Waals force and long-range interactions . The k -point mesh of 10 × 10 × 1 was adopted in the Brillouin zone integration, and the energy tolerance accuracy, maximum force, and displacement were defined to be 10 –5 Ha, 2 × 10 –3 Ha/Å, and 5 × 10 –3 Å, respectively. Also, the self-consistent loop energy of 10 –6 Ha and the global orbital cut-off radius of 5.0 Å were applied to ensure the accuracy of the total energy …”

“…In recent years, nanomaterial-based gas sensors develop significantly and have been regarded as an effective technique for gas detection, especially in some harsh environments for their merits of desirable sensitivity and rapid response. − Very recently, 2D transition-metal dichalcogenides (TMDs) have been tremendously studied for gas detection through experimental and theoretical techniques, − and some of them are reported with good sensing performance to SF 6 decomposed species . These demonstrate the strong potential for exploration of 2D TMDs as novel gas sensing materials to detect decomposed species of SF 6 in the insulated devices. , Considering the favorable gas sensing property of MoX 2 (X = S, Se, and Te), − scholars continue to explore the sensing performance of WS 2 and WSe 2 for detection of decomposed species of SF 6 from a theoretical perspective. − It should be noted that WX 2 are also proven to have a unique structure and admirable sensing property in comparison with MoX 2 , , therefore, until now, little has been reported about WTe 2 sensing decomposed species of SF 6 . Besides, there have been many reports highlighting the metal-doped WX 2 for gas sensing applications, since it can obviously promote the carrier mobility and chemical reactivity of WX 2 , thus enhancing their sensing performance. , In this regard, we think that the metal-doped WTe 2 should be explored to uncover its potential as a gas sensor and to fill in such a gap.…”

Development of MoS2 doping strategy for ehanced SO2 detection at room temperature

“…This work investigates doping of MoS 2 with the p-block elements for enhanced detection of SO 2 contrary to the majority of research focused on the d-block elements [52][53][54][55][56][57][58][59]. The reason behind it is the typically lower adsorption energy of small molecules on p-doped MoS 2 compared to a d-doped sheet [45,47,73].…”

“…H 2 O [46], ethylene oxide (C 2 H 4 O) [47], histamine (C 5 H 9 N 3 ) [48], depending on the dopant. Several attempts have also been made to identify a suitable dopant to improve its response toward SO 2 [52][53][54][55][56][57][58][59][60][61]. The performed first-principle calculations have encompassed MoS 2 sheets doped with numerous d-block elements (Sc [52], Ru [53], Rh [54], Ir [55], Ni [56], Pd [57], Pt [58], Cu [41,59], Au [58]) as well as few p-block elements (B [60], Al [60], Ga [61], N [60]).…”

Theoretical Demonstration of the Interest of Using Porous Germanium to Fabricate Multilayer Vertical Optical Structures for the Detection of SF6 Gas in the Mid-Infrared

“…In its gaseous form, SF 6 has a main absorption peak in the mid-infrared at 10.55 μm [ 27 ]. Using 2D material-based sensors, several techniques have been applied to SF 6 gas detection: absorption of Ru-doped MoS 2 (Ru-MoS 2 ) [ 28 ], detection and absorption of InN doped with Ru (Ru-InN) [ 29 ], and detection Ni-doped C 3 N (Ni-C 3 N) [ 30 ]. An Ni-modified carbon nanotube (Ni-CNT) gas sensor was also implemented for SF 6 detection and demonstrated a 1 ppm experimental limit of detection [ 31 ].…”