First principle calculations of the chemisorption of SOx on doped carbon nanotubes and graphene

Abdullah Al-Sunaidi; Abdulaziz A. Al-Saadi

doi:10.1016/j.cplett.2014.12.019

First principle calculations of the chemisorption of SO_x on doped carbon nanotubes and graphene

Abdullah Al-Sunaidi^*
, Abdulaziz A. Al-Saadi

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

We have carried out density-functional calculations to investigate the chemisorption of SO, SO₂ and SO₃ molecules on Al- and Si-doped carbon nanotubes with chiralities (5,5) and (9,0) and Al-doped graphene. Among several adsorption configurations studied, the most stable ones are those forming AlO or SiO bonds. SO₂ adsorbs with smaller adsorption energies compared to SO and SO₃. The adsorption is also accompanied by a change in the band gap energy; for the Al-doped CNT(9,0), the band gap energy drops by about 50% of its value. The adsorption energies for these gases on Al-doped graphene are comparable to those of the nanotubes.

Original language	English
Pages (from-to)	65-70
Number of pages	6
Journal	Chemical Physics Letters
Volume	621
DOIs	https://doi.org/10.1016/j.cplett.2014.12.019
State	Published - 4 Feb 2015

Bibliographical note

Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2014.12.019

Cite this

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title = "First principle calculations of the chemisorption of SOx on doped carbon nanotubes and graphene",

abstract = "We have carried out density-functional calculations to investigate the chemisorption of SO, SO2 and SO3 molecules on Al- and Si-doped carbon nanotubes with chiralities (5,5) and (9,0) and Al-doped graphene. Among several adsorption configurations studied, the most stable ones are those forming AlO or SiO bonds. SO2 adsorbs with smaller adsorption energies compared to SO and SO3. The adsorption is also accompanied by a change in the band gap energy; for the Al-doped CNT(9,0), the band gap energy drops by about 50\% of its value. The adsorption energies for these gases on Al-doped graphene are comparable to those of the nanotubes.",

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T1 - First principle calculations of the chemisorption of SOx on doped carbon nanotubes and graphene

AU - Al-Sunaidi, Abdullah

AU - Al-Saadi, Abdulaziz A.

PY - 2015/2/4

Y1 - 2015/2/4

N2 - We have carried out density-functional calculations to investigate the chemisorption of SO, SO2 and SO3 molecules on Al- and Si-doped carbon nanotubes with chiralities (5,5) and (9,0) and Al-doped graphene. Among several adsorption configurations studied, the most stable ones are those forming AlO or SiO bonds. SO2 adsorbs with smaller adsorption energies compared to SO and SO3. The adsorption is also accompanied by a change in the band gap energy; for the Al-doped CNT(9,0), the band gap energy drops by about 50% of its value. The adsorption energies for these gases on Al-doped graphene are comparable to those of the nanotubes.

AB - We have carried out density-functional calculations to investigate the chemisorption of SO, SO2 and SO3 molecules on Al- and Si-doped carbon nanotubes with chiralities (5,5) and (9,0) and Al-doped graphene. Among several adsorption configurations studied, the most stable ones are those forming AlO or SiO bonds. SO2 adsorbs with smaller adsorption energies compared to SO and SO3. The adsorption is also accompanied by a change in the band gap energy; for the Al-doped CNT(9,0), the band gap energy drops by about 50% of its value. The adsorption energies for these gases on Al-doped graphene are comparable to those of the nanotubes.

UR - https://www.scopus.com/pages/publications/84921033311

U2 - 10.1016/j.cplett.2014.12.019

DO - 10.1016/j.cplett.2014.12.019

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JF - Chemical Physics Letters

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