The effect of functional groups on the SO2 adsorption on carbon surface I: A new insight into noncovalent interaction between SO2 molecule and acidic oxygen-containing groups

The effect of functional groups on the SO2 adsorption on carbon surface I: A new insight into... Article history: For the aim to give a new insight into the interactions between SO molecule and carbon surface and the Received 4 October 2015 effect of acidic oxygen-containing groups, density functional theory and noncovalent interaction analy- Received in revised form sis in terms of reduced density gradient were employed to investigate both the intensity and type of the 12 December 2015 interactions. The results indicate that the physisorption of SO molecule mainly occurs on the basal plane Accepted 15 December 2015 of pure carbon surface due to van der Waals interactions, however, when acidic oxygen-containing groups Available online 17 December 2015 were decorated on the carbon surface, they would facilitate SO adsorption as a result of hydrogen bond- ing and dipole–dipole interactions. What’s more, these groups could not affect the chemisorption of SO Keywords: remarkably, no matter they are near the adsorption sites or not. In addition, calculation results show that SO the interactions between SO and acidic oxygen-containing groups are in physisorption nature, which Adsorption challenges a long-held the viewpoint of irreversible chemisorption. Acidic oxygen-containing groups DFT Noncovalent interaction could boost the effective surface area of carbon by enhancing the physisorption on edge positions. © 2016 Elsevier http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

The effect of functional groups on the SO2 adsorption on carbon surface I: A new insight into noncovalent interaction between SO2 molecule and acidic oxygen-containing groups

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Publisher
Elsevier
Copyright
Copyright © 2016 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2015.12.119
Publisher site
See Article on Publisher Site

Abstract

Article history: For the aim to give a new insight into the interactions between SO molecule and carbon surface and the Received 4 October 2015 effect of acidic oxygen-containing groups, density functional theory and noncovalent interaction analy- Received in revised form sis in terms of reduced density gradient were employed to investigate both the intensity and type of the 12 December 2015 interactions. The results indicate that the physisorption of SO molecule mainly occurs on the basal plane Accepted 15 December 2015 of pure carbon surface due to van der Waals interactions, however, when acidic oxygen-containing groups Available online 17 December 2015 were decorated on the carbon surface, they would facilitate SO adsorption as a result of hydrogen bond- ing and dipole–dipole interactions. What’s more, these groups could not affect the chemisorption of SO Keywords: remarkably, no matter they are near the adsorption sites or not. In addition, calculation results show that SO the interactions between SO and acidic oxygen-containing groups are in physisorption nature, which Adsorption challenges a long-held the viewpoint of irreversible chemisorption. Acidic oxygen-containing groups DFT Noncovalent interaction could boost the effective surface area of carbon by enhancing the physisorption on edge positions. © 2016 Elsevier

Journal

Applied Surface ScienceElsevier

Published: Apr 30, 2016

References

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