Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications
Joint Authors
Molani, Farzad
Jalili, Sayf Allah
Schofield, Jeremy
Source
Journal of Saudi Chemical Society
Issue
Vol. 22, Issue 1 (31 Jan. 2018), pp.49-57, 9 p.
Publisher
Publication Date
2018-01-31
Country of Publication
Saudi Arabia
No. of Pages
9
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Molani, Farzad& Jalili, Sayf Allah& Schofield, Jeremy. 2018. Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications. Journal of Saudi Chemical Society،Vol. 22, no. 1, pp.49-57.
https://search.emarefa.net/detail/BIM-787932
Modern Language Association (MLA)
Molani, Farzad…[et al.]. Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications. Journal of Saudi Chemical Society Vol. 22, no. 1 (Jan. 2018), pp.49-57.
https://search.emarefa.net/detail/BIM-787932
American Medical Association (AMA)
Molani, Farzad& Jalili, Sayf Allah& Schofield, Jeremy. Al-doped B80 fullerene as a suitable candidate for H2, CH4, and CO2 adsorption for clean energy applications. Journal of Saudi Chemical Society. 2018. Vol. 22, no. 1, pp.49-57.
https://search.emarefa.net/detail/BIM-787932
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 56-57
Record ID
BIM-787932