Adsorption properties of the phosgene molecule on pristine graphyne, BN- and Si-doped graphynes: DFT study

Felegari, Zahra; Hamedani, Shahla

doi:10.1016/j.rinp.2017.06.043

Cited by 34 publications

(7 citation statements)

References 25 publications

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“…Charge transfer from phosgene to the doped γ-GY, especially to the Si-doped γ-GY, resulted in an increased conductivity and decreased work function. 257 Further, the poor detection of SO 2 using pristine γ-GY could be greatly enhanced by the modification of γ-GY with Au dimers due to the larger charge transfer and adsorption energy caused by orbital hybridization between S and Au atoms. 258 The hydrazoic acid (HN 3 ) adsorption resulted in a slightly reduced band gap and an increased dipole moment of γ-GY, as well as γ-GY's transformation from an intrinsic to n-type semiconductor, thus allowing the detection of HN 3 using γ-GY.…”

Section: Other Applicationsmentioning

confidence: 99%

“…Moreover, BN- and Si-doped γ-GY showed a stronger adsorption capacity for phosgene compared with that of pristine γ-GY. Charge transfer from phosgene to the doped γ-GY, especially to the Si-doped γ-GY, resulted in an increased conductivity and decreased work function . Further, the poor detection of SO 2 using pristine γ-GY could be greatly enhanced by the modification of γ-GY with Au dimers due to the larger charge transfer and adsorption energy caused by orbital hybridization between S and Au atoms .…”

Section: Recent Theoretical and Experimental Achievements In Gyf Appl...mentioning

confidence: 99%

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Graphynes and Graphdiynes for Energy Storage and Catalytic Utilization: Theoretical Insights into Recent Advances

Lim

et al. 2023

Chem. Rev.

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Carbon allotropes have contributed to all aspects of people’s lives throughout human history. As emerging carbon-based low-dimensional materials, graphyne family members (GYF), represented by graphdiyne, have a wide range potential applications due to their superior physical and chemical properties. In particular, graphdiyne (GDY), as the leader of the graphyne family, has been practically applied to various research fields since it was first successfully synthesized. GYF have a large surface area, both sp and sp2 hybridization, and a certain band gap, which was considered to originate from the overlap of carbon 2p z orbitals and the inhomogeneous π-bonds of carbon atoms in different hybridization forms. These properties mean GYF-based materials still have many potential applications to be developed, especially in energy storage and catalytic utilization. Since most of the GYF have yet to be synthesized and applications of successfully synthesized GYF have not been developed for a long time, theoretical results in various application fields should be shared to experimentalists to attract more intentions. In this Review, we summarized and discussed the synthesis, structural properties, and applications of GYF-based materials from the theoretical insights, hoping to provide different viewpoints and comments.

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Section: Other Applicationsmentioning

confidence: 99%

Section: Recent Theoretical and Experimental Achievements In Gyf Appl...mentioning

confidence: 99%

Graphynes and Graphdiynes for Energy Storage and Catalytic Utilization: Theoretical Insights into Recent Advances

Lim

et al. 2023

Chem. Rev.

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“…Felegari et al explored the effect of adsorption of phosgene on boron, nitrogen and Si-doped γ-GYs. 118 Phosgene molecule binds to electron deficient Si sites in such a way that the electron-rich oxygen atoms face the GY sheets. The charge transfer from phosgene to doped GY sheet increases its conductivity.…”

Section: Graphynes For Molecular Adsorption and Gas Sensingmentioning

confidence: 99%

Graphynes: indispensable nanoporous architectures in carbon flatland

et al. 2018

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“…Recent advances in nanomaterials science offer the opportunity for the design of simple, smart, and sensitive gas sensors due to their easy preparation methods and unique properties to address these challenges. The choice of nanomaterials is based on the historical performance in adsorption studies related to their potential to detect gas molecules in general and phosgene gas in particular [ 11 , 12 , 13 , 14 , 15 , 16 ]. Different kinds of nanomaterials have been extensively used to detect toxic and pollutant gases [ 17 ].…”

Section: Introductionmentioning

confidence: 99%

“…Different kinds of nanomaterials have been extensively used to detect toxic and pollutant gases [ 17 ]. The gas sensing mechanism of nanomaterials is based on their surface reactivity, which is highly influenced by factors such as surface capping, structure-directing agents, modifying morphology, catalysis, and working temperature [ 12 ]. Doped nanomaterials have been shown to have better gas sensitivities than pristine nanomaterials at optimum working temperature.…”

Section: Introductionmentioning

confidence: 99%

Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach

et al. 2020

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Phosgene (COCl2), a valuable industrial compound, maybe a public safety and health risk due to potential abuse and possible accidental spillage. Conventional techniques suffer from issues related to procedural complexity and sensitivity. Therefore, there is a need for the development of simple and highly sensitive techniques that overcome these challenges. Recent advances in nanomaterials science offer the opportunity for the development of such techniques by exploiting the unique properties of these nanostructures. In this study, we investigated the potential of six types of nanomaterials: three carbon-based ([5,0] CNT, C60, C70) and three boron nitride-based (BNNT, BN60, BN70) for the detection of COCl2. The local density approximation (LDA) approach of the density functional theory (DFT) was used to estimate the adsorption characteristics and conductivities of these materials. The results show that the COCl2 molecule adsorbed spontaneously on the Fullerene or nanocages and endothermically on the pristine zigzag nanotubes. Using the magnitude of the bandgap modulation, the order of suitability of the different nanomaterials was established as follows: PBN60 (0.19%) < PC70 (1.39%) < PC60 (1.77%) < PBNNT (27.64%) < PCNT (65.29%) < PBN70 (134.12%). Since the desired criterion for the design of an electronic device is increased conductivity after adsorption due to the resulting low power consumption, PC60 was found to be most suitable because of its power consumption as it had the largest decrease of 1.77% of the bandgap.

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Adsorption properties of the phosgene molecule on pristine graphyne, BN- and Si-doped graphynes: DFT study

Cited by 34 publications

References 25 publications

Graphynes and Graphdiynes for Energy Storage and Catalytic Utilization: Theoretical Insights into Recent Advances

Graphynes and Graphdiynes for Energy Storage and Catalytic Utilization: Theoretical Insights into Recent Advances

Graphynes: indispensable nanoporous architectures in carbon flatland

Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach

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