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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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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