Homonuclear B2/B3 doped carbon allotropes as a universal gas sensor: Possibility of CO oxidation and CO2 hydrogenation

Parey, Vanshree; Jyothirmai, M. V.; Kumar, E. Mathan; Saha, Biswajit; Thapa, Ranjit

doi:10.1016/j.carbon.2018.10.060

Cited by 16 publications

(4 citation statements)

References 56 publications

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“…We observe a mixture of ionic and covalent bonding in the active B site. The observation is similar for the GDY and PG cases; only the lobe size is dissimilar, which indicates the difference in magnitude of charge transfer/sharing . Moreover, the planar average charge density difference displays charge accumulation near the surface region, while charge depletion is found at the adsorbed molecule region, which is clear evidence of the reducing behavior of the COCl 2 gas molecule.…”

Section: Resultsmentioning

confidence: 73%

“…The observation is similar for the GDY and PG cases; only the lobe size is dissimilar, which indicates the difference in magnitude of charge transfer/ sharing. 72 Moreover, the planar average charge density difference displays charge accumulation near the surface region, while charge depletion is found at the adsorbed molecule region, which is clear evidence of the reducing behavior of the COCl 2 gas molecule. Further, the adsorption energies and the amount of charge transferred between various surfaces and the COCl 2 molecule are shown in Figure 4a.…”

Section: Charge Transfer Analysismentioning

confidence: 93%

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First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

Parey

Abraham

Thapa

2022

ACS Appl. Nano Mater.

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The diverse coordination environment on the surface of carbon-based nanomaterials contributes significantly to their unique adsorption properties. Here, we perform firstprinciples calculations to determine the sensitivity and selectivity of pristine, 1B, and homonuclear 2B-doped graphdiyne, pentagraphene, and phagraphene structures toward toxic phosgene (COCl 2 ) gas molecule. The strength of the phosgene gas adsorption on the perfect surfaces is negligible, while the substitution of homonuclear boron on the studied substrates can make inert carbon allotropes into an active material for capturing the COCl 2 gas molecule. Further, the charge density difference and Lowdin charge analysis were computed to provide additional insights for understanding the phenomenon clearly, and the results are completely consistent with the observed trends. The prominent changes in the electronic structure of homonuclear boron-doped surfaces indicate strong reactivity toward phosgene gas molecules, thereby inducing significant variations in the conductivity or resistivity of the sensing device. The π electron occupancy is correlated with the sensing of carbon materials toward phosgene. Overall, homonuclear 2B-doped graphidyne and 1B/2B-doped pentagraphene display high selectivity and sensitivity with better performance, which makes them potential candidates toward target phosgene gas molecules. These fundamental atomic-scale insights may furnish novel outcomes into the rational design of defect engineered carbon-based nanomaterials for the detection of toxic phosgene gas molecules.

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Section: Resultsmentioning

confidence: 73%

Section: Charge Transfer Analysismentioning

confidence: 93%

First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

Parey

Abraham

Thapa

2022

ACS Appl. Nano Mater.

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“…1b and c), suggesting that these sites may be exploited as potential catalytic centers for certain reactions. Taking the oxidation of CO as a particular testing case, previous computational studies have suggested that both Ti [45] atom and B-B bonds [46,47]…”

Section: Resultsmentioning

confidence: 99%

Titanium-doped Boron Nitride Fullerenes as Novel Single-atom Catalysts for CO Oxidation

Wang

2021

Catal Lett

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Inspired by the discovery of the special structures of Ti-doped boron nitride fullerenes [(2019) Nat Commun 10: 4908], we herein present a computational investigation of Ti(BN) 14 as a single-atom catalyst for CO oxidation. Density functional theory calculations suggested that the reaction may be effectively catalyzed at the Ti site following the Eley-Rideal mechanism, with the rate-determining barrier of 23.0 kcal/mol. The satisfactory catalytic activity along with the advantage of avoiding aggregation of the single atoms makes these novel nanocages promising cluster-based catalysts.

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“…Ever since the discovery of fullerene (Kroto et al, 1985), it has been studied extensively due to its fascinating properties, leading to versatile applications in various fields of nano and optoelectronics (Bhusal et al, 2016;Paul et al, 2017Paul et al, , 2018aQu et al, 2019), besides being used as sensors (Jaroš et al, 2019;Parey et al, 2019) and hydrogen storage devices (Chandrakumar and Ghosh, 2008;Srinivasu and Ghosh, 2012). Fullerenes are also known to exist in different isomeric forms (Małolepsza et al, 2007;Zhao et al, 2018).…”

Section: Introductionmentioning

confidence: 99%

Confinement Effects of a Noble Gas Dimer Inside a Fullerene Cage: Can It Be Used as an Acceptor in a DSSC?

2020

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A detailed density functional theory investigation of He 2-encapsulated fullerene C 36 and C 40 has been presented here. When confinement takes place, He-He bond length shortens and a non-covalent type of interaction exists between two He atoms. Energy decomposition analysis shows that though an attractive interaction exists in free He 2 , when it is confined inside the fullerenes, repulsive interaction is observed due to the presence of dominant repulsive energy term. Fullerene C 40 , with greater size, makes the incorporation of He 2 much easier than C 36 as confirmed from the study of boundary crossing barrier. In addition, we have studied the possibility of using He 2-incorporated fullerene as acceptor material in dye-sensitized solar cell (DSSC). Based on the highest energy gap, He 2 @C 40 and bare C 40 fullerenes are chosen for this purpose. Dye constructed with He 2 @C 40 as an acceptor has the highest light-harvesting efficiency and correspondingly will possess the maximum short circuit current as compared to pure C 40 acceptor.

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Homonuclear B2/B3 doped carbon allotropes as a universal gas sensor: Possibility of CO oxidation and CO2 hydrogenation

Cited by 16 publications

References 56 publications

First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

Titanium-doped Boron Nitride Fullerenes as Novel Single-atom Catalysts for CO Oxidation

Confinement Effects of a Noble Gas Dimer Inside a Fullerene Cage: Can It Be Used as an Acceptor in a DSSC?

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