Adsorption and gas-sensing performances of C2H2, C2H4, CO, H2 in transformer oil on Pt-doped MoTe2 monolayer: A DFT study

Jiang, Tianyan; Zhang, Wentao; Zhang, Tao; Yuan, Haoxiang; Bi, Maoqiang; Zhou, Xin

doi:10.1016/j.physe.2022.115568

Cited by 40 publications

(17 citation statements)

References 42 publications

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“…The binding energy (E b ) between the TM atom dopant and the pristine BS monolayer is expressed as 56…”

Section: Methodsmentioning

confidence: 99%

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

Li,

Wang

2024

Langmuir

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Real-time monitoring of the vented gases emitted by the thermal runaway of lithium-ion batteries (LIBs) is of great significance to the normal use of LIBs. We study systematically the adsorption and sensing performances of pristine and metal-doped BS monolayers to five typical gases (CO, CO 2 , CH 4 , C 2 H 2 , and C 2 H 4 ) emitted from LIBs employing the first-principles method. The adsorption structure and energetics, charge transfer, band structure, density of states, sensitivity, and recovery time are simulated and analyzed. Outstanding sensing properties are predicted for the Ni-, Pd-, and Pt-doped BS monolayers, although their recently synthesized pristine counterpart shows little sensing potential for those gases. The magnitude of the adsorption energy increases from 0.249 eV to 2.32 eV (Ni-BS), 1.954 eV(Pd-BS), and 2.994 eV (Pt-BS) for the CO gas after doping. Besides, significant variation of band gap is observed after gas adsorption in doped BS nanosheets, which leads to huge theoretical values of the sensitivity. The sensitivity for CO,

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“…The binding energy (E b ) between the TM atom dopant and the pristine BS monolayer is expressed as 56…”

Section: Methodsmentioning

confidence: 99%

“…The binding energy ( E b ) between the TM atom dopant and the pristine BS monolayer is expressed as E b = E TM‐BS − E BS − E TM where E TM‑BS , E BS , and E TM denote the total energies of the TM-doped BS, the pristine BS, and the TM atom, respectively.…”

Section: Methodsmentioning

confidence: 99%

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

Li,

Wang

2024

Langmuir

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“…18 Shi et al found that the adsorption performance of Pd-, Ni-, and Pt-modified MoTe 2 on NH 3 and SO 2 was significantly improved. 19 20 The adsorption characteristics of Pt-MoTe 2 for dissolved gases in transformer oil were studied by Jiang et al 21 The adsorption characteristics of Pt-cluster SnS 2 for SF 6 characteristic decomposition gases were studied by Chen et al 22 Inspired by the related studies, this paper proposes the application of Pt n -SnS 2 and Pt n -MoTe 2 for the detection of toxic and hazardous vehicle emission gases (CO, CO 2 , and NO).…”

Section: Introductionmentioning

confidence: 99%

“…Liu et al studied the adsorption performance of CuO-, Ag 2 O-, and In 2 O 3 -modified MoTe 2 on NH 3 , NO, and C 2 H 2 and found that CuO-MoTe 2 can be used as a promising recyclable heating-type sensor for NH 3 and C 2 H 2 , and Ag 2 O-MoTe 2 can be used as a reliable adsorbent for C 2 H 2 and NO at room temperature . The adsorption characteristics of Pt-MoTe 2 for dissolved gases in transformer oil were studied by Jiang et al The adsorption characteristics of Pt-cluster SnS 2 for SF 6 characteristic decomposition gases were studied by Chen et al Inspired by the related studies, this paper proposes the application of Pt n -SnS 2 and Pt n -MoTe 2 for the detection of toxic and hazardous vehicle emission gases (CO, CO 2 , and NO).…”

Section: Introductionmentioning

confidence: 99%

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Long

Yan

Zhu³

2023

ACS Omega

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The interaction mechanism between CO, CO 2 , and NO gas molecules and Pt n -SnS 2 (n = 1−3) and Pt n -MoTe 2 (n = 1− 3) is analyzed based on density functional theory calculations. For Pt 2 -SnS 2 , the structure of Pt 2 -SnS 2 is deformed during CO 2 adsorption. For Pt 3 -SnS 2 , its structure is also significantly deformed when the gas is adsorbed. Pt 2 -SnS 2 is not suitable for the detection and adsorption of CO 2 gas, while Pt 3 -SnS 2 is not suitable for the detection and adsorption of these three gases. According to the density of states and molecular orbital analysis, the conductivity of the adsorption system of Pt-SnS 2 remains almost unchanged after the adsorption of CO, so Pt-SnS 2 is not suitable for the detection of CO gases. The adsorption of gases on intrinsic MoTe 2 is a weakly interacting physical adsorption. Doping with one to three Pt atoms all resulted in different degrees of enhancement of the adsorption capacity of the substrates for these three target gases. However, for Pt 2 -MoTe 2 and Pt 3 -MoTe 2 , the structure of these two materials undergoes significant deformation upon NO adsorption. In addition, the interaction between Pt 3 -MoTe 2 and CO 2 is weak, and the conductivity of this system is almost unaffected by CO 2 adsorption. In addition, all other constructions are suitable for the detection of the corresponding gases. This paper provides a theoretical basis for the development of gas sensors for the detection of automotive and industrial emission gases.

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“…The gas sensing capabilities of transition-metal dichalcogenides (TMDs) have garnered considerable attention − due to their superior gas adsorption carrier mobility and large surface-to-volume ratio, which is extensively considered to have strong sensing potential. − MoTe 2 , a representative TMD with semiconductive, semimetallic properties and a lower bandgap, has been extensively studied and applied recently. , Wang et al investigated the adsorption of toxic CO gas on TM (Ni, Pd, Pt)-doped MoTe 2 monolayer and discovered that transition metal doping enhances the conductivity of MoTe 2 , thereby improving its sensitivity toward CO gas detection. Zhu et al studied the adsorption of Rh on SF 6 and found the adsorption behavior of the Rh-MoTe 2 monolayer on three gases followed the order SO 2 F 2 > SO 2 > SOF 2 .…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Sensing of SF₆ Decomposition Products by a Pd-Doped MoTe₂ Monolayer: A First-Principles Study

Wang

Zhang

2023

ACS Omega

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The detection of sulfur hexafluoride (SF 6 ) decomposition components has become one of the best ways to diagnose early latent insulation faults in gas-insulated equipment, which can effectively prevent sudden accidents by identifying such faults. In this paper, we by first-principles theory investigated the adsorption and sensing behaviors of four typical SF 6 decomposition components (H 2 S, SO 2 , SOF 2 , and SO 2 F 2 ) on the pristine Pd-doped MoTe 2 monolayer. The adsorption energy, work function, recovery time, charge density difference, density of state, and band structure of the adsorption structures are obtained as well as analyzed. The results indicate that the Pd dopant prefers to be trapped at the T Mo site, with a binding energy of −2.25 eV. The Pd-MoTe 2 chemisorbs the remaining gases except SO 2 xF 2 , with the adsorption capacity ranking as SOF 2 > SO 2 > H 2 S. The adsorption of gas molecules reduces the bandgap of Pd-MoTe 2 , thereby increasing conductivity. On the other hand, the recovery time of the Pd-MoTe 2 monolayer material at a temperature of 398 K demonstrates its excellent gas desorption performance toward four decomposition gases. The research results provide a theoretical basis for Pd-MoTe 2 to detect SF 6 decomposition components, thus, promoting the stable operation of the power system.

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Adsorption and gas-sensing performances of C2H2, C2H4, CO, H2 in transformer oil on Pt-doped MoTe2 monolayer: A DFT study

Cited by 40 publications

References 42 publications

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

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

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Adsorption and Sensing of SF₆ Decomposition Products by a Pd-Doped MoTe₂ Monolayer: A First-Principles Study

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Adsorption and gas-sensing performances of C2H2, C2H4, CO, H2 in transformer oil on Pt-doped MoTe2 monolayer: A DFT study

Cited by 40 publications

References 42 publications

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

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

Adsorption Properties of Ptn (n = 1–3) Cluster-Doped SnS2 and MoTe2 toward Vehicle Emissions: CO, CO2, and NO

Adsorption and Sensing of SF6 Decomposition Products by a Pd-Doped MoTe2 Monolayer: A First-Principles Study

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Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Adsorption and Sensing of SF₆ Decomposition Products by a Pd-Doped MoTe₂ Monolayer: A First-Principles Study