Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications

Dispersion-corrected density functional theory method was performed to report on a high-performance adsorbent for removal of CO2 from the precombustion and natural gases. At first, the effect of Al atom impurity on the structural and electronic properties of B80 fullerene is studied. Then, the adsor...

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Main Authors: Farzad Molani, Seifollah Jalili, Jeremy Schofield
Format: Article
Language:English
Published: Elsevier 2018-01-01
Series:Journal of Saudi Chemical Society
Subjects:
Online Access:http://www.sciencedirect.com/science/article/pii/S1319610317300820
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spelling doaj-49bbfca5f0da4bbf8539131ad356e8d62020-11-24T22:21:38ZengElsevierJournal of Saudi Chemical Society1319-61032018-01-01221495710.1016/j.jscs.2017.07.001Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applicationsFarzad Molani0Seifollah Jalili1Jeremy Schofield2Department of Chemistry, Sanandaj Branch, Islamic Azad University, P.O. Box 6616935391, Sanandaj, IranDepartment of Chemistry, K.N. Toosi University of Technology, P.O. Box 15875-4416, Tehran, IranChemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 Saint George Street, Toronto, Ontario M5S 3H6 CanadaDispersion-corrected density functional theory method was performed to report on a high-performance adsorbent for removal of CO2 from the precombustion and natural gases. At first, the effect of Al atom impurity on the structural and electronic properties of B80 fullerene is studied. Then, the adsorption geometries and energies of gases (H2, CH4, or CO2) on the B80 and AlB79 (amphoteric adsorbents) are explored. The Al atom enhances reactivity of the cage toward the gases and the adsorption processes are more exothermic with low and high energy barriers for chemisorption of H2 and CO2, respectively. Stable chemisorption of CO2 on the AlB79 is validated by the high adsorption energy and large charge transfer, while the CH4 is just physically adsorbed on the AlB79. Further, the physisorbed gases can enhance field emission current of the AlB79 and in the continuous capturing of the gases, the magnetic moment of the cage is quenched. Furthermore, dependency of the electronic structure of the adsorbent on the gas adsorption is intensively studied. We suggest that the AlB79 could be a promising material for capture, storage, and separation of the gases and as a novel material for sustainable energy and sweetening process in the petroleum industry.http://www.sciencedirect.com/science/article/pii/S1319610317300820Al-doped B80DFT-D2Gas adsorptionElectronic structure
collection DOAJ
language English
format Article
sources DOAJ
author Farzad Molani
Seifollah Jalili
Jeremy Schofield
spellingShingle Farzad Molani
Seifollah Jalili
Jeremy Schofield
Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications
Journal of Saudi Chemical Society
Al-doped B80
DFT-D2
Gas adsorption
Electronic structure
author_facet Farzad Molani
Seifollah Jalili
Jeremy Schofield
author_sort Farzad Molani
title Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications
title_short Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications
title_full Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications
title_fullStr Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications
title_full_unstemmed Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications
title_sort al-doped b80 fullerene as a suitable candidate for h2, ch4, and co2 adsorption for clean energy applications
publisher Elsevier
series Journal of Saudi Chemical Society
issn 1319-6103
publishDate 2018-01-01
description Dispersion-corrected density functional theory method was performed to report on a high-performance adsorbent for removal of CO2 from the precombustion and natural gases. At first, the effect of Al atom impurity on the structural and electronic properties of B80 fullerene is studied. Then, the adsorption geometries and energies of gases (H2, CH4, or CO2) on the B80 and AlB79 (amphoteric adsorbents) are explored. The Al atom enhances reactivity of the cage toward the gases and the adsorption processes are more exothermic with low and high energy barriers for chemisorption of H2 and CO2, respectively. Stable chemisorption of CO2 on the AlB79 is validated by the high adsorption energy and large charge transfer, while the CH4 is just physically adsorbed on the AlB79. Further, the physisorbed gases can enhance field emission current of the AlB79 and in the continuous capturing of the gases, the magnetic moment of the cage is quenched. Furthermore, dependency of the electronic structure of the adsorbent on the gas adsorption is intensively studied. We suggest that the AlB79 could be a promising material for capture, storage, and separation of the gases and as a novel material for sustainable energy and sweetening process in the petroleum industry.
topic Al-doped B80
DFT-D2
Gas adsorption
Electronic structure
url http://www.sciencedirect.com/science/article/pii/S1319610317300820
work_keys_str_mv AT farzadmolani aldopedb80fullereneasasuitablecandidateforh2ch4andco2adsorptionforcleanenergyapplications
AT seifollahjalili aldopedb80fullereneasasuitablecandidateforh2ch4andco2adsorptionforcleanenergyapplications
AT jeremyschofield aldopedb80fullereneasasuitablecandidateforh2ch4andco2adsorptionforcleanenergyapplications
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