Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies

Ariaei, Shaghayegh

doi:10.33945/SAMI/AJCB.2019.1.6

Document Type : Original Research Article

Author

Shaghayegh Ariaei

Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran.

10.33945/SAMI/AJCB.2019.1.6

Abstract

Density functional theory (DFT) calculations have been performed to investigate the adsorption of hydrogen (H2), nitrogen (N2) and carbon monoxide (CO) diatomic gaseous molecules at the surface of Li+ contained C16B8P8 fullerene-like nanostructure (Li+@C16B8P8). The evaluated results from the optimized structures indicated that the adsorption processes could be taken placed for the interacting gas and fullerene systems. Moreover, the electronic properties indicated that the electrical conductivities of Nano Clusters systems are changed after the adsorption processes, in which it could be a signal for detection or sensing of the existence of the gas in the environment. These changes lead to declining the HOMO/LUMO gap of the Fullerene-Like Nano Cage to its original value. As a finding of this work, it could be mentioned that the Li+@C16B8P8 fullerene-like nano cage could be considered as a suitable adsorbent for the CO, N2 and H2 gaseous. It means that the utilized Li+@C16B8P8 Fullerene-Like Nano Cage can detect the existence of gas in the environment.

Graphical Abstract

Keywords

20.1001.1.27169634.2019.1.1.6.0

Main Subjects

Engineering Chemistry and Applied Chemistry

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Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry

Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies

References

References

[2] K.T. Busby, Seeking Sustainability: Adopting Sustainable and Renewable Energy Sources to Create a Maintable World, INQUIRIES Journal. 4 (8) (2012) 1/1 .

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[22] D.C. Pestana, P.P. Power, Nature of the boron-phosphorus bond in monomeric phosphinoboranes and related compounds, J. Am. Chem. Soc. 113 (22) 8426–8437.

[23] V. Ferreira, H.W. Leite Alves, Boron phosphide as the buffer-layer for the epitaxial III-nitride growth: A theoretical study, J. Crys. Grow. 310(17) (2008) 3973–3978.

[26] C.H. Suresh, T. L. Lincy, N. Mohan, R. Rakhi, Aromatization Energy and Strain Energy of Buckminsterfullerene from Homodesmotic Reactions, J. Phys. Chem. A 119, 25(2015) 6683-6688

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Volume 1, Issue 1
December 2019
Pages 29-36

Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies

References

References

[2] K.T. Busby, Seeking Sustainability: Adopting Sustainable and Renewable Energy Sources to Create a Maintable World, INQUIRIES Journal. 4 (8) (2012) 1/1 .

[3] J. Zhou, Q. Wang, Q. Sun, P. Jena and X. S. Chen, Electric field enhanced hydrogen storage on polarizable materials substrates, .107(7) (2010) 2801–2806.

[5] S. S. Mao, S. Shen, L. Guo, Nanomaterials for renewable hydrogen production, storage and utilization , Progress in Natural Science: Materials International. 22 (6) (2012)522–534.

[6] M. U. Niemann, S. Srinivasan, A. R. Phani, A. Kumar, D.Y. Goswami, E K. Stefanakos, Nanomaterials for Hydrogen Storage Applications: A Review, Journal of Nanomaterials.2008 (2008) Article ID 950967, 9 pages.

[7] T. H. Tran and V. T. Nguyen, Copper Oxide Nanomaterials Prepared by Solution Methods, Some Properties, and Potential Applications: A Brief Review, International Scholarly Research Notices.2014 (2014), 14 pages.

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[9] S. Santucci, S. Picozzi, F. Di Gregorio, L. Lozzi, C. Cantalini, L. Valentini, J.M.Kenny, B. Delley, NO and CO gas adsorption on carbon nanotubes: Experiment and theory, J. Chem. Phys. 20 (119) (2003) 10904-10910.

[11] J.H. Guo, H. Zhang, The effect of electric field on hydrogen storage for B/C/N sheets, Struct Chem. 22 (2011)1039–1045.

[12] T.C. Dinadayalane, A. Kaczmarek, J. Lukaszewicz, J. Leszczynski, Chemisorption of Hydrogen Atoms on the Sidewalls of Armchair Single-Walled Carbon Nanotubes, J.Phys.ChemC. 20(111) (2007) 7376–7383.

[13] A. Kaczmarek, T.C. Dinadayalane, J. Lukaszewicz, J. Leszczynski, Effect of tube length on the chemisorptions of one and two hydrogen atoms on the sidewalls of (3,3) and (4,4) single-walled carbon nanotubes: A theoretical study, Int. J. Quantum Chem.12(107) (2007) 2211–2219.

[14] T.C. Dinadayalane, J. Leszczynski, Stone–Wales defects with two different orientations in (5, 5) single-walled carbon nanotubes: A theoretical study, Chem.Phys.Lett. 434 (2007) 86–91.

[22] D.C. Pestana, P.P. Power, Nature of the boron-phosphorus bond in monomeric phosphinoboranes and related compounds, J. Am. Chem. Soc. 113 (22) 8426–8437.

[23] V. Ferreira, H.W. Leite Alves, Boron phosphide as the buffer-layer for the epitaxial III-nitride growth: A theoretical study, J. Crys. Grow. 310(17) (2008) 3973–3978.

[26] C.H. Suresh, T. L. Lincy, N. Mohan, R. Rakhi, Aromatization Energy and Strain Energy of Buckminsterfullerene from Homodesmotic Reactions, J. Phys. Chem. A 119, 25(2015) 6683-6688

[27] M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.E. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K. Nguyen, S. Su, T, Windus, M. Dupuis, J. Montgomery Jr, General atomic and molecular electronic structure system, J. Comp. Chem. 14(1993)1347-1363.

Volume 1, Issue 1December 2019Pages 29-36

Volume 1, Issue 1
December 2019
Pages 29-36