The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets

Ahlam A. El-Barbary; Mohamed A. Kamel; Khaled M. Eid; Hayam O. Taha; Rasha A. Mohamed; Mohammed A. Al-Khateeb

doi:10.4236/graphene.2015.44008

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Graphene > Vol.4 No.4, October 2015

The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets ()

Ahlam A. El-Barbary^1,2*, Mohamed A. Kamel¹, Khaled M. Eid^1,3, Hayam O. Taha¹, Rasha A. Mohamed¹, Mohammed A. Al-Khateeb¹

¹Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt.
²Physics Department, Faculty of Science, Jazan University, Jazan, KSA.
³Bukairiayh for Science, Qassim University, Qassim, KSA.

DOI: 10.4236/graphene.2015.44008 PDF HTML XML 3,064 Downloads 3,392 Views

Abstract

A systematic computational study of surface reactivity for pure and mono-hydrogenated carbon nanocoes (CNCs) formed from graphene sheets as functions of disclination angle, cone size and hydrogenation sites has been investigated through density functional (DFT) calculations and at the B3LYP/3-21G level of theory. Five disclination angles (60°, 120°, 180°, 240° and 300°) are applied and at any disclination angle four structures with different sizes are studied. For comparison, pure and mono-hydrogenated boron nitride nanocones (BNNCs) with disclination angles 60°, 120°, 180°, 240° and 300° are also investigated. The hydrogenation is done on three different sites, H^S1 (above the first neighbor atom of the apex atoms), H^S2 (above one atom of the apex atoms) and H^S3 (above one atom far from the apex atoms). Our calculations show that the highest surface reactivity for pure CNCs and BNNCs at disclination angles 60°, 180° and 300° is 23.50 Debye for B₄₁N₄₉H₁₀ cone and at disclination angles 120° and 240° is 15.30 Debye for C₉₄H₁₄ cone. For mono-hydrogenated CNCs, the highest surface reactivity is 22.17 Debye for C₉₀H₁₀-H^S3 cone at angle 300° and for mono-hydrogenated BNNCs the highest surface reactivity is 28.97 Debye for B₄₁N₄₉H₁₀-H^S1 cone when the hydrogen atom is adsorbed on boron atom at cone angle 240°.

Keywords

Carbon Nanocones, Boron Nitride Nanocones, DFT, Surface Reactivity, Hydrogenation

Share and Cite:

El-Barbary, A.A., Kamel, M.A., Eid, K.M., Taha, H.O., Mohamed, R.A. and Al-Khateeb, M.A. (2015) The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets. Graphene, 4, 75-83. doi: 10.4236/graphene.2015.44008.

Conflicts of Interest

The authors declare no conflicts of interest.

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