Physisorption of N2 on graphene platelets: An Ab initio study

Lyuben Zhechkov; Thomas Heine; Gotthard Seifert

doi:10.1002/qua.20895

Physisorption of N₂ on graphene platelets: An Ab initio study

Lyuben Zhechkov, Thomas Heine, Gotthard Seifert

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

21 Citations (Scopus)

Abstract

The interaction of molecular nitrogen with selected polycyclic aromatic hydrocarbons (PAHs), i.e., benzene, naphthalene, anthracene, pentacene, coronene, and triphenylene, is investigated. The energetically most favorable orientation of N₂ is parallel to the PAH, with a distance of 3.2 Å, independent on shape and size of the investigated PAHs. An interaction energy of 10-17 kJ mol^-1, depending on PAH size, shape and adsorption position, is calculated using Møller-Plesset perturbation theory. A value of 17.7 kJ mol^-1 is obtained by extrapolation to infinite graphene. Hence, N₂ is physisorbed 2-3 times stronger than H ₂ on PAHs.

Original language	English
Pages (from-to)	1375-1382
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	106
Issue number	6
DOIs	https://doi.org/10.1002/qua.20895
Publication status	Published - 2006 May

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/qua.20895

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title = "Physisorption of N2 on graphene platelets: An Ab initio study",

abstract = "The interaction of molecular nitrogen with selected polycyclic aromatic hydrocarbons (PAHs), i.e., benzene, naphthalene, anthracene, pentacene, coronene, and triphenylene, is investigated. The energetically most favorable orientation of N2 is parallel to the PAH, with a distance of 3.2 {\AA}, independent on shape and size of the investigated PAHs. An interaction energy of 10-17 kJ mol-1, depending on PAH size, shape and adsorption position, is calculated using M{\o}ller-Plesset perturbation theory. A value of 17.7 kJ mol-1 is obtained by extrapolation to infinite graphene. Hence, N2 is physisorbed 2-3 times stronger than H 2 on PAHs.",

author = "Lyuben Zhechkov and Thomas Heine and Gotthard Seifert",

year = "2006",

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doi = "10.1002/qua.20895",

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T1 - Physisorption of N2 on graphene platelets

T2 - An Ab initio study

AU - Zhechkov, Lyuben

AU - Heine, Thomas

AU - Seifert, Gotthard

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N2 - The interaction of molecular nitrogen with selected polycyclic aromatic hydrocarbons (PAHs), i.e., benzene, naphthalene, anthracene, pentacene, coronene, and triphenylene, is investigated. The energetically most favorable orientation of N2 is parallel to the PAH, with a distance of 3.2 Å, independent on shape and size of the investigated PAHs. An interaction energy of 10-17 kJ mol-1, depending on PAH size, shape and adsorption position, is calculated using Møller-Plesset perturbation theory. A value of 17.7 kJ mol-1 is obtained by extrapolation to infinite graphene. Hence, N2 is physisorbed 2-3 times stronger than H 2 on PAHs.

AB - The interaction of molecular nitrogen with selected polycyclic aromatic hydrocarbons (PAHs), i.e., benzene, naphthalene, anthracene, pentacene, coronene, and triphenylene, is investigated. The energetically most favorable orientation of N2 is parallel to the PAH, with a distance of 3.2 Å, independent on shape and size of the investigated PAHs. An interaction energy of 10-17 kJ mol-1, depending on PAH size, shape and adsorption position, is calculated using Møller-Plesset perturbation theory. A value of 17.7 kJ mol-1 is obtained by extrapolation to infinite graphene. Hence, N2 is physisorbed 2-3 times stronger than H 2 on PAHs.

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Physisorption of N₂ on graphene platelets: An Ab initio study

Abstract

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