Monolayer Silicon Carbide as an Efficient Adsorbent for Volatile Organic Compounds: An Ab Initio Approach

Yadav, Anshul

doi:10.1007/s12633-022-02120-9

Cited by 6 publications

(5 citation statements)

References 40 publications

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“…In this study, we conducted a comparative analysis of pristine SnS monolayers and those decorated with Pt, in relation to previously reported VOC sensors (Table S1) [29][30][31][32][33][34][35][36][37][38][39][40][41][42]. Our results demonstrate that SnS monolayers exhibit significantly greater sensitivity to VOCs than other VOC sensors reported.…”

Section: Adsorption Characteristics Of Pt-decorated Sns Monolayer On ...mentioning

confidence: 57%

“…The predicted 1.37 × 10 −7 s C 2 H 6 recovery time is slower than ultrafast values for Au-MoS 2 (4.13 × 10 −9 s) and InP 3 (1.88 × 10 −8 s) [35] yet orders of magnitude faster than WO 3 (7.89 s) and oxygen-terminated defective surface decorate WO 3 (7.35 × 10 4 s) [32]. For C 6 H 6 , the 9.60 × 10 −6 s Pt-SnS recovery exceeds stanene (2.25 × 10 −12 s) [38] and SiC (−0.28 ns) [41] but is considerably swifter than Al 2 C (8.58 × 10 24 s) [33], InP 3 (514.32 s) [35], Al@MnO 2 (7.23 × 10 27 s) [39], and Al@C 2 N (9.43 × 10 13 s) [40]. This balanced combination of sensitivity and feasible resettability makes Pt-SnS a promising room temperature VOC sensing candidate.…”

Section: Adsorption Characteristics Of Pt-decorated Sns Monolayer On ...mentioning

confidence: 96%

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A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers

Wu,

Li,

Luo

et al. 2023

Sensors

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Real-time monitoring of volatile organic compounds (VOCs) is crucial for both industrial production and daily life. However, the non-reactive nature of VOCs and their low concentrations pose a significant challenge for developing sensors. In this study, we investigated the adsorption behaviors of typical VOCs (C2H4, C2H6, and C6H6), on pristine and Pt-decorated SnS monolayers using density functional theory (DFT) calculations. Pristine SnS monolayers have limited charge transfer and long adsorption distances to VOC molecules, resulting in VOC insensitivity. The introduction of Pt atoms promotes charge transfer, creates new energy levels, and increases the overlap of the density of states, thereby enhancing electron excitation and improving gas sensitivity. Pt-decorated SnS monolayers exhibited high sensitivities of 241,921.7%, 35.7%, and 74.3% towards C2H4, C2H6, and C6H6, respectively. These values are 142,306.9, 23.8, and 82.6 times higher than those of pristine SnS monolayers, respectively. Moreover, the moderate adsorption energies of adsorbing C2H6 and C6H6 molecules ensure that Pt-decorated SnS monolayers possess good reversibility with a short recovery time at 298 K. When heated to 498 K, C2H4 molecules desorbs from the surface of Pt-decorated SnS monolayer in 162.33 s. Our results indicate that Pt-decorated SnS monolayers could be superior candidates for sensing VOCs with high selectivity, sensitivity, and reversibility.

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Section: Adsorption Characteristics Of Pt-decorated Sns Monolayer On ...mentioning

confidence: 57%

Section: Adsorption Characteristics Of Pt-decorated Sns Monolayer On ...mentioning

confidence: 96%

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers

Wu,

Li,

Luo

et al. 2023

Sensors

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“…While some destruction methods like incineration and catalytic oxidation may necessitate rigorous maintenance and conditions, recovery methods, particularly adsorption technology, prove to be more efficient and economical. ,, Abundant research attests to the effectiveness of adsorbent materials like metal organic frameworks, activated carbon, biochar, and zeolites in adsorbing toxic environmental VOCs. , Recently, numerous two-dimensional (2D) monolayers have emerged as appealing candidates in environmental remediation applications due to their high surface-to-volume ratio, large number of active sites, and low cost. − Cao et al have investigated the potential of the MnO 2 monolayer in adsorbing VOCs like formaldehyde and methyl chloride . The silicon carbide monolayer was proposed by Yadav as adsorbents for benzene and other aromatic compounds . It was also reported that Si-doped C 2 N and Pt-doped graphene were suitable mediums for acetone removal. , …”

Section: Introductionmentioning

confidence: 99%

“…25−29 26 The silicon carbide monolayer was proposed by Yadav as adsorbents for benzene and other aromatic compounds. 27 It was also reported that Si-doped C 2 N and Pt-doped graphene were suitable mediums for acetone removal. 28,29 Among all the 2D materials, graphene has received the most attention in gas adsorption devices.…”

Section: ■ Introductionmentioning

confidence: 99%

BC₆N Monolayer as a Potential VOC Adsorbent in Mitigation of Environmental Pollution: A Theoretical Perspective

Jiang,

Luo

2023

ACS Omega

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Rapid economic growth has led to severe air pollution, which poses threats to both the environment and public health. Among the major contributors to this issue are volatile organic compounds (VOCs), the abatement methods of which have received considerable attention from the research community. Recently, an adsorption technology employing two-dimensional monolayers has emerged as a promising strategy for VOC control. In the current investigation, we examined the adsorption behaviors of three prevalent VOCs, namely, acetone, benzene, and tetrachloromethane, on both pristine and Pd-doped BC 6 N monolayers. Through first-principles calculations based on density functional theory, it was revealed that pristine BC 6 N adsorbs acetone, benzene, and tetrachloromethane with modest adsorption energies of −0.003, −0.036, and −0.017 eV, respectively. These weak interactions make the adsorbate–adsorbent systems especially unstable, causing the VOCs to desorb from the pristine monolayer under increased ambient temperature or other environmental disturbances. The introduction of an interstitial Pd dopant has induced a significant improvement in the adsorption performance of the BC 6 N monolayer. Specifically, the values of adsorption energy for acetone and benzene on the Pd-doped BC 6 N monolayer experience a remarkable increase, measuring −0.745 and −1.028 eV, respectively. Moreover, the charge transfer is enhanced along with reduced adsorption distances, indicating strong chemisorption of acetone and benzene on the Pd-doped BC 6 N monolayer. Our results establish the Pd-doped BC 6 N monolayer as an efficient adsorbent for the toxic gases, particularly acetone and benzene, carrying practical implications for air quality improvement and environmental sustainability.

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“…The thermodynamic properties for the adsorption of VOCs on the monolayer SiC was measured by the adsorption energy computation. VOCs were observed in a plane parallel to monolayer SiC through C atoms due to the Van der Waal interactions between the VOCs and the monolayer SiC [35] .…”

Section: Introductionmentioning

confidence: 99%

Titanium-doped graphite-type silicon carbide biosensor for detecting and eliminating gaseous pollution: A green chemistry approach by molecular simulation study

Mollaamin

2023

Appl. Chem. Eng.

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Regarding thermal strength, chemical stability and surface reactivity of silicon carbide (SiC), it is possible to allocate it as a suitable gas detector for commercial application. Therefore, this research was focused on the investigation of the chemo-resistivity properties of SiC nanosheet through doping with the transition metal. Thermochemical, electric and magnetic properties of titanium (Ti)-doped graphene-like monolayer silicon carbide (SiC) sheet have been studied by the first-principles methods based on the density functional theory (DFT) for scavenging of gas molecules of CO, CO2, NO, NO2. The results recommend that the adsorption of these gas molecules on Ti-embedded monolayer SiC sheet is more energetically desired than that on the pristine ones. Gas molecules of CO, CO2, NO, NO2 have been adsorbed on the Ti site of doped monolayer SiC through the formation of covalent bonds. The assumption of chemical adsorptions has been approved by the projected density of states (PDOS) and charge density difference plots. Charge density difference calculations also indicate that the electronic densities were mainly accumulated on the adsorbate of CO, CO2, NO, NO2 gas molecules. The results in this investigation can indicate the competence of transition metal doped silicon carbide nanosheet in sensor devices.

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Monolayer Silicon Carbide as an Efficient Adsorbent for Volatile Organic Compounds: An Ab Initio Approach

Cited by 6 publications

References 40 publications

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers

BC₆N Monolayer as a Potential VOC Adsorbent in Mitigation of Environmental Pollution: A Theoretical Perspective

Titanium-doped graphite-type silicon carbide biosensor for detecting and eliminating gaseous pollution: A green chemistry approach by molecular simulation study

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Monolayer Silicon Carbide as an Efficient Adsorbent for Volatile Organic Compounds: An Ab Initio Approach

Cited by 6 publications

References 40 publications

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers

BC6N Monolayer as a Potential VOC Adsorbent in Mitigation of Environmental Pollution: A Theoretical Perspective

Titanium-doped graphite-type silicon carbide biosensor for detecting and eliminating gaseous pollution: A green chemistry approach by molecular simulation study

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BC₆N Monolayer as a Potential VOC Adsorbent in Mitigation of Environmental Pollution: A Theoretical Perspective