First-principles insight into two-dimensional palladium phosphide tellurium (PdPTe) monolayer as a promising scavenger for detecting SF6 decompositions

Aasi, Aref; Javahersaz, Roohollah; Aghaei, Sadegh Mehdi; Panchapakesan, Balaji

doi:10.1007/s10853-022-07033-x

Cited by 23 publications

(6 citation statements)

References 42 publications

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“…If it is to be used as a reusable gas sensor, the recovery property of the sensing material should be taken into consideration. As expressed in Equation (5), the recovery time ( τ ) could be obtained by using the adsorption energy ( E ad ) based on the van’t Hoff–Arrhenius theory [ 41 ]:

In this equation, A is the attempt frequency and should be treated as 1 × 10 16 Hz [ 42 ] (UV light, considering its good performance for gas desorption [ 43 , 44 ]). k is the Boltzmann constant and T is the temperature.…”

Section: Resultsmentioning

confidence: 99%

CO and HCHO Sensing by Single Au Atom-Decorated WS2 Monolayer for Diagnosis of Thermal Aging Faults in the Dry-Type Reactor: A First-Principles Study

Zhao,

Man,

et al. 2024

Materials

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CO and HCHO are the main pyrolysis gases in long-term running dry-type reactors, and thus the diagnosis of thermal insulation faults inside such devices can be realized by sensing these gases. In this paper, a single Au atom-decorated WS2 (Au-WS2) monolayer is proposed as an original sensing material for CO or HCHO detection to evaluate the operation status of dry-type reactors. It was found that the Au atom prefers to be adsorbed at the top of the S atom of the pristine WS2 monolayer, wherein the binding force is calculated as −3.12 eV. The Au-WS2 monolayer behaves by chemisorption upon the introduction of CO and HCHO molecules, with the adsorption energies of −0.82 and −1.01 eV, respectively. The charge density difference was used to analyze the charge-transfer and bonding behaviors in the gas adsorptions, and the analysis of density of state as well as band structure indicate gas-sensing mechanisms. As calculated, the sensing responses of the Au-WS2 monolayer upon CO and HCHO molecule introduction were 58.7% and −74.4%, with recovery times of 0.01 s and 11.86 s, respectively. These findings reveal the favorable potential of the Au-WS2 monolayer to be a reusable and room-temperature sensing candidate for CO and HCHO detections. Moreover, the work function of the Au-WS2 monolayer was decreased by 13.0% after the adsorption of CO molecules, while it increased by 1.2% after the adsorption of HCHO molecules, which implies its possibility to be a work-function-based gas sensor for CO detection. This theoretical report paves the way for further investigations into WS2-based gas sensors in some other fields, and it is our hope that our findings can stimulate more reports on novel gas-sensing materials for application in evaluating the operation conditions of dry-type reactors.

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Section: Resultsmentioning

confidence: 99%

CO and HCHO Sensing by Single Au Atom-Decorated WS2 Monolayer for Diagnosis of Thermal Aging Faults in the Dry-Type Reactor: A First-Principles Study

Zhao,

Man,

et al. 2024

Materials

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“…Desorption will be more difficult if the interaction between surface and adsorbed molecule i.e., binding strength is too strong. Here, the recovery time (τ) is estimated from the adsorption energy using transition state theory with Van’t-Hoff-Arrhenius expression 43 , 44 as follow: where T is temperature, K B denotes Boltzmann’s constant considered to be 8.62 × 10 −5 eV/K and ν is attempt frequency factor. In visible region, it is considered to be 10 12 s −1 at temperature 300 K 43 , 45 .…”

Section: Resultsmentioning

confidence: 99%

“…Here, the recovery time (τ) is estimated from the adsorption energy using transition state theory with Van’t-Hoff-Arrhenius expression 43 , 44 as follow: where T is temperature, K B denotes Boltzmann’s constant considered to be 8.62 × 10 −5 eV/K and ν is attempt frequency factor. In visible region, it is considered to be 10 12 s −1 at temperature 300 K 43 , 45 . The results show that only Pd decorated monolayer (Se site) requires 215 ms for desorption process.…”

Section: Resultsmentioning

confidence: 99%

Effect of Pd/Pt decoration on MoSSe monolayer for CH4 signature through surface adsorption mechanism

Babariya,

Gupta,

Gajjar

2023

Sci Rep

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Considering the current breakthrough in gas sensor technology, we have examined impact of CH4 in the vicinity of pristine MoSSe and Pd/Pt decorated MoSSe monolayers using first principles approach. The negative formation energies confirm structural stability of considered monolayers. The pristine MoSSe monolayer is semiconductor having 1.52 eV direct band gap. This value decreases in the presence of Pd/Pt adatom. Further, adsorption strength of CH4 to monolayers is validated by sensing parameters such as adsorption energy, recovery time, charge transfer and work function. Though we found maximum adsorption energies of − 0.674 and − 0.636 eV for adsorption on Se site of Pd/Pt decorated MoSSe monolayers, the overall sensing response also reveals high sensitivity for Se surface. However, both sites S and Se are favorable for CH4 adsorption. When CH4 is activated on Pd/Pt decorated monolayers, band gaps vary with marginal alterations and transform to direct type. Moreover, optical dielectric response alters strongly in the visible region after activation of CH4 on to Pd/Pt decorated MoSSe monolayers. This result identifies sensitivity response in the presence of methane which may detect CH4 gas easily in visible region. Generally, these interesting results of methane sensing study provoke Pd/Pt decorated MoSSe monolayers to be good sensing nano-device.

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“…Furthermore, we perform the van't-Hoff-Arrhenius theory to analyze the recovery time for gas desorption from the N-and Pd-graphene surfaces, according to the equation (4) [68,69]:…”

Section: Electronic Property Analysis and Resistive Sensor Explorationmentioning

confidence: 99%

First-principles exploration of N- and Pd-doped graphene as CO and NO₂ gas sensor for operation status evaluation in AIS

Wu,

Zhong,

et al. 2024

Phys. Scr.

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To evaluate the operation status of air insulated switchgears (AIS), this work purposes N- and Pd- embedded graphene (N- and Pd-graphene) as potential gas sensors upon two typical faults gases (CO and NO2) from the first-principles simulations. It is found that the N and Pd atoms can be stably trapped on the C-vacancy of the C-defected graphene with the formation energy of -12.17 and -5.12 eV, respectively. N-graphene behaves physisorption towards CO and NO2 molecules while Pd-graphene behaves chemisorption instead. The resistance-type and work function (WF)-based sensing mechanisms of N- and Pd-graphene upon such two gas species are illustrated and uncovered by analyzing their deformations of electronic property and WF in the gas adsorption systems, which reveals the potential of Pd-graphene as a resistive CO and NO2 sensor, N-graphene as a resistive NO2 sensor, as well as the N- and Pd-graphene as WF-based gas sensor for NO2 detection. This work highlights the comparison of adsorption and sensing performances between N- and Pd-graphene upon two typical gas sensors in AIS, which would be meaningful to explore novel graphene-based sensing materials facilitating their investigations and applications in the power system.

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First-principles insight into two-dimensional palladium phosphide tellurium (PdPTe) monolayer as a promising scavenger for detecting SF6 decompositions

Cited by 23 publications

References 42 publications

CO and HCHO Sensing by Single Au Atom-Decorated WS2 Monolayer for Diagnosis of Thermal Aging Faults in the Dry-Type Reactor: A First-Principles Study

CO and HCHO Sensing by Single Au Atom-Decorated WS2 Monolayer for Diagnosis of Thermal Aging Faults in the Dry-Type Reactor: A First-Principles Study

Effect of Pd/Pt decoration on MoSSe monolayer for CH4 signature through surface adsorption mechanism

First-principles exploration of N- and Pd-doped graphene as CO and NO₂ gas sensor for operation status evaluation in AIS

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First-principles insight into two-dimensional palladium phosphide tellurium (PdPTe) monolayer as a promising scavenger for detecting SF6 decompositions

Cited by 23 publications

References 42 publications

CO and HCHO Sensing by Single Au Atom-Decorated WS2 Monolayer for Diagnosis of Thermal Aging Faults in the Dry-Type Reactor: A First-Principles Study

CO and HCHO Sensing by Single Au Atom-Decorated WS2 Monolayer for Diagnosis of Thermal Aging Faults in the Dry-Type Reactor: A First-Principles Study

Effect of Pd/Pt decoration on MoSSe monolayer for CH4 signature through surface adsorption mechanism

First-principles exploration of N- and Pd-doped graphene as CO and NO2 gas sensor for operation status evaluation in AIS

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First-principles exploration of N- and Pd-doped graphene as CO and NO₂ gas sensor for operation status evaluation in AIS