Density Functional Theory Study of Adsorption of Dissolved Gas in Transformer Oil on a Metal (Ag, Pd, and Pt)-Doped NbSe₂ Monolayer

Abstract

Dissolved gas detection is very important for an oil-immersed transformer fault. We examined the adsorption characteristics and sensitivity processes of monolayer NbSe2 doped with Ag, Pd, and Pt on five typical gases (H2, CO, CO2, CH4, and C2H2) in oil-immersed transformer using first-principles calculations. While the Pd–NbSe2 system only has great desorption properties for H2 at high temperature, the Ag/Pt–NbSe2 system has outstanding adsorption and desorption possessions for H2 at ambient and high temperature. Therefore, micro-nanomaterials prepared by Ag/Pd/Pt–NbSe2 are expected to be used as sensors for detecting H2. The micro-nanomaterials prepared by NbSe2 and Ag/Pd/Pt–NbSe2 systems can be used for C2H2 desorption at ambient temperature and high temperatures, but the desorption effect is not excellent. Micro-nanomaterials prepared by NbSe2 and Pd/Pt–NbSe2 have excellent adsorption and desorption performance for CH4 and CO2 desorption at ambient temperature and are candidates for CH4 and CO2 sensors. This paper systematically studies the potential application of a metal-doped monolayer NbSe2 system in transformer oil gas dissolution and provides theoretical guidance for metal-doped NbSe2 micro-nanomaterials for transformer oil gas detection. It is theoretically proven that the metal-doped monolayer NbSe2 micro-nanomaterials provides an excellent scheme for detecting dissolved gas in transformer oil.

Metal (Ni, Pd, and Pt)-Doped BS Monolayers as a Gas Sensor upon Vented Gases in Lithium-Ion Batteries: A First-Principles Study

“…The recovery time (τ) of sensor material is defined as the amount of time required for the gas to leave the adsorbed surface at the working temperature T . Based on the van’t Hoff–Arrhenius theory, we have τ = A − 1 e false( − E normala / k normalB T false) where the apparent frequency factor A can be set as 10 12 /s at T = 300, 400, and 500 K.…”

“…It can provide active adsorption sites on nano surfaces, thereby enhancing the adsorption and sensing properties of two-dimensional materials. − Chen et al have shown that Ni-doped WS 2 has improved adsorption and sensing properties toward CO and C 2 H 2 molecules than pure WS 2 . Tang et al have reported that the adsorption and desorption performance of NbSe 2 for CO 2 and CH 4 gases can be greatly enhanced by doping of Ag, Pd, and Pt atoms …”

First-Principles Study on the Selective Detection of Toxic Gases by 2D Monolayer PdS2: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals

“…Two-dimensional (2D) materials have been widely investigated due to their large surface-to-volume ratio, high surface activities, and distinct thickness-dependent physical and chemical properties. So far, some intrinsic 2D materials such as graphene, transition metal dichalcogenides (TMDCs), − boron–phosphorus, phosphorene, and silicene have been extensively studied as gas-sensing materials due to their excellent selectivity and sensitivity. According to the different charge transfer mechanisms, the gas molecules adsorbing on the surface of the 2D materials can act as electron donors or acceptors.…”

Studying the Adsorption of Gas Molecules and Defects on Modulating the Electronic Transport Characteristics of Monolayer Penta-BN2-Based Devices

“…The successful exfoliation of graphene is considered as a significant achievement in the development of 2D materials. Since then, all kinds of 2D materials with excellent performance have sprung up on the stage of history. − Due to its large surface-to-volume ratio, outstanding carrier mobility, and excellent conductivity, among other alluring properties, graphene has garnered significant attention in the field of sensing devices. − However, the toxic gas molecules, such as CO, NO, NO 2 , and so on, can only be weakly adsorbed on pristine graphene through weak interactions . Therefore, it is imperative to search for new 2D atomic layer materials for the detection of toxic gas molecules. − …”