First principle study of adsorption of boron-halogenated system on pristine graphyne

Deb, Jyotirmoy; Bhattacharya, Barnali; Singh, Ngangbam Bedamani; Sarkar, Utpal

doi:10.1007/s11224-016-0747-4

Cited by 55 publications

(20 citation statements)

References 59 publications

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“…46,157,158,211−223 Besides, there are also some other studies about absorption method, like absorption of polycyclic aromatic hydrocarbons, or small molecules, like boron, halogenated on GYs. 224,225 3.3.1. Hydrogenation.…”

Section: Functionalization Of Gysmentioning

confidence: 99%

Progress in Research into 2D Graphdiyne-Based Materials

et al. 2018

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Graphynes (GYs) are carbon allotropes with single-atom thickness that feature layered 2D structure assembled by carbon atoms with sp - and sp - hybridization form. Various functional theories have predicted GYs to have natural band gap with Dirac cones structure, presumably originating from inhomogeneous π-bonding between those carbon atoms with different hybridization and overlap of the carbon 2p orbitals. Among all the GYs, graphdiyne (GDY) was the first reported to be prepared practically and, hence, attracted the attention of many researchers toward this new planar, layered material, as well as other GYs. Several approaches have been reported to be able to modify the band gap of GDY, containing invoking strain, boron/nitrogen doping, nanoribbon architectures, hydrogenation, and so on. GDY has been well-prepared in many different morphologies, like nanowires, nanotube arrays, nanowalls, nanosheets, ordered stripe arrays, and 3D framwork. The fascinating structure and electronic properties of GDY make it a potential candidate carbon material with many applications. It has recently revealed the practicality of GDY as catalyst; in rechargeable batteries, solar cells, electronic devices, magnetism, detector, biomedicine, and therapy; and for gas separation as well as water purification.

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Section: Functionalization Of Gysmentioning

confidence: 99%

Progress in Research into 2D Graphdiyne-Based Materials

et al. 2018

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“…Several synthetic efforts have been developed to obtain graphyne nanosheets, which are based on the use of annulene frameworks, and metals as catalysts, where the usage of metal substrates appears to be necessary; therefore, the rise of graphyne materials is expected to emerge in the coming years. Graphyne behaves as a semiconductor, with high mechanical stability, and their properties are promising for several applications such as in nanofillers, gas storage, sensors, desalination, Li‐ion batteries, transistors, smooth metal‐semiconductor interfaces, optoelectronic devices, UV light protection, among others . Moreover, graphyne is also an emerging adsorbent material.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of polycyclic aromatic hydrocarbons onto graphyne: Comparisons with graphene

Cortés‐Arriagada

2017

Int J of Quantum Chemistry

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Density functional theory calculations were implemented to expand the knowledge about graphyne and its interaction with polycyclic aromatic hydrocarbons (PAHs). Due to the porous character of graphyne, the adsorption strength of PAHs onto graphyne surfaces is expected to be lower with respect to graphene (a perfect p-extended system). However, there are not quantitative evidences for this assumption. This work shows that the adsorption strength of adsorbed PAHs onto g-graphyne nanosheets (GY) is weakened in 12 2 23% with respect to the adsorption onto graphene, with a decrease of 10 2 20% in the dispersive interactions. The adsorption energies (in eV) of the GY-PAH systems can be straightforward obtained as E ads /eV%0.033N H 1 0.031N C , where N H and N C is the number of H and C atoms in the aromatic molecule, respectively. This equation predicts the binding energy of graphene-graphyne bilayers with a value of $31 meV/atom. Analysis of the electronic properties shows that PAHs behaves as n-dopants for GY, introducing electrons in GY and also reducing its bandgap in up to $0.5 eV. Strong acceptor or donor substituted PAHs decrease the bandgap of g-graphyne in up to $0.8 eV, with changes in its valence or conduction band, depending on the chemical nature of the adsorbate. Finally, these data will serve for future studies related to the bandgap engineering of graphyne surfaces by nonaggressive molecular doping, and for the development of graphyne-based materials with potential applications in the removal of persistent aromatic pollutants. K E Y W O R D S adsorption, bandgap, graphene, graphyne, polycyclic aromatic hydrocarbons Int J Quantum Chem 2017;117:e25346.

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“…Deb et al studied the adsorption of boron halides (BF 3 , BCl 3 , BI 3 ) on γ-GY and monitored the change in electronic properties on adsorption. 108 It was found that the order of binding strength is BF 3 < BCl 3 < BI 3 for the adsorption process. The GYs transform to n-type semiconductors on the adsorption of BCl 3 and BI 3 , whereas in case of BF 3 adsorption, they transform as p-type semiconductors.…”

Section: Graphynes For Molecular Adsorption and Gas Sensingmentioning

confidence: 98%