Sensing studies of acenaphthene and acenaphthylene molecules using penta-graphene sheets – A DFT outlook

Nagarajan, V.; Bhuvaneswari, R.; Chandiramouli, R.

doi:10.1016/j.comptc.2023.114391

Computational and Theoretical Chemistry

2023

DOI: 10.1016/j.comptc.2023.114391

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Sensing studies of acenaphthene and acenaphthylene molecules using penta-graphene sheets – A DFT outlook

V. Nagarajan,

R. Bhuvaneswari,

R. Chandiramouli

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2024

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Cited by 12 publications

References 67 publications

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Adsorption and evolution of N2 molecules over ZnO monolayer: a combined DFT and kinetic Monte-Carlo insight

Ghosh,

Nath,

Sanyal

2024

Adsorption

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A large surface area, wide band gap, and unique bonding property between Zn and O atoms make the hexagonal ZnO monolayer attractive as a gas sensor. In the present work, the adsorption and evolution of nitrogen (N2) molecules over a ZnO monolayer have been studied using two different theoretical methods: van der Waals density functional theory (vdW-DFT) and kinetic Monte-Carlo (kMC) simulation. The adsorption and diffusion (hopping over the surface) energy of a N2 gas molecule has been calculated considering the different sites over the ZnO substrate using the revPBE-vdW functional. Bader charge, electron localization function analysis, density of states and band structure plotting have been used to understand the adsorption mechanism. Lateral repulsive interaction between two N2 molecules limits the maximum packing number of gas molecules within one hexagonal ring. The output of the vdW-DFT calculation has been fed to the kMC code to predict the rate of adsorption, desorption, and diffusion, along with the overall surface coverage at different temperatures and pressures. Finally, the change in the N2 adsorption energy has been predicted with the increase of the ZnO layer number.

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Adsorption and evolution of N2 molecules over ZnO monolayer: a combined DFT and kinetic Monte-Carlo insight

Ghosh,

Nath,

Sanyal

2024

Adsorption

View full text Add to dashboard Cite

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Gold and platinum functionalized arsenene for the detection of CH3Cl and CH3Br: first-principles insights

Mushtaq,

Chang,

Khan

et al. 2024

Adsorption

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Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook

Jyothi,

Nagarajan,

Chandiramouli

2024

Struct Chem

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Sensing studies of acenaphthene and acenaphthylene molecules using penta-graphene sheets – A DFT outlook

Cited by 12 publications

References 67 publications

Adsorption and evolution of N2 molecules over ZnO monolayer: a combined DFT and kinetic Monte-Carlo insight

Adsorption and evolution of N2 molecules over ZnO monolayer: a combined DFT and kinetic Monte-Carlo insight

Gold and platinum functionalized arsenene for the detection of CH3Cl and CH3Br: first-principles insights

Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook

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