Removing the refractory sulfur compounds from diesel fuel by carbon-based adsorbent

A computational chemical approach for mechanistic understanding

Ma Xiaoliang, Chunshan Song

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A computational chemistry approach by using a semi-empirical quantum chemical calculation was conducted for fundamental understanding of the adsorption mechanism of the sulfur compounds over the activated carbon adsorbents. The acidic oxygen functional groups, carboxyl and hydroxyl, on the surface were found to be the adsorption sites for selective interaction with the refractory sulfur compounds such as 4,6-dimethyldibenzothiophene. An excellent linear relationship between the estimated heat of adsorption and the experimentally measured selectivity factors was observed. A mechanism for the selective adsorption of the sulfur compounds over the activated carbon was proposed based on a combination of the computational chemistry approach and experimental results. The results imply that the adsorptive performance of the activated carbon for removing sulfur from the liquid hydrocarbon fuels can be improved by increasing the acidic oxygen functional groups on the surface of the activated carbon.

Original languageEnglish (US)
Title of host publicationAbstracts of Papers - 232nd American Chemical Society Meeting and Exposition
Volume232
StatePublished - 2006
Event232nd American Chemical Society Meeting and Exposition - San Francisco, CA, United States
Duration: Sep 10 2006Sep 14 2006

Other

Other232nd American Chemical Society Meeting and Exposition
CountryUnited States
CitySan Francisco, CA
Period9/10/069/14/06

Fingerprint

Sulfur Compounds
Sulfur compounds
Diesel fuels
Refractory materials
Activated carbon
Adsorbents
Carbon
Computational chemistry
Adsorption
Functional groups
Oxygen
Hydrocarbons
Sulfur
Hydroxyl Radical
Liquids

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Xiaoliang, M., & Song, C. (2006). Removing the refractory sulfur compounds from diesel fuel by carbon-based adsorbent: A computational chemical approach for mechanistic understanding. In Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition (Vol. 232)
Xiaoliang, Ma ; Song, Chunshan. / Removing the refractory sulfur compounds from diesel fuel by carbon-based adsorbent : A computational chemical approach for mechanistic understanding. Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition. Vol. 232 2006.
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Xiaoliang, M & Song, C 2006, Removing the refractory sulfur compounds from diesel fuel by carbon-based adsorbent: A computational chemical approach for mechanistic understanding. in Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition. vol. 232, 232nd American Chemical Society Meeting and Exposition, San Francisco, CA, United States, 9/10/06.

Removing the refractory sulfur compounds from diesel fuel by carbon-based adsorbent : A computational chemical approach for mechanistic understanding. / Xiaoliang, Ma; Song, Chunshan.

Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition. Vol. 232 2006.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

TY - GEN

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AB - A computational chemistry approach by using a semi-empirical quantum chemical calculation was conducted for fundamental understanding of the adsorption mechanism of the sulfur compounds over the activated carbon adsorbents. The acidic oxygen functional groups, carboxyl and hydroxyl, on the surface were found to be the adsorption sites for selective interaction with the refractory sulfur compounds such as 4,6-dimethyldibenzothiophene. An excellent linear relationship between the estimated heat of adsorption and the experimentally measured selectivity factors was observed. A mechanism for the selective adsorption of the sulfur compounds over the activated carbon was proposed based on a combination of the computational chemistry approach and experimental results. The results imply that the adsorptive performance of the activated carbon for removing sulfur from the liquid hydrocarbon fuels can be improved by increasing the acidic oxygen functional groups on the surface of the activated carbon.

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Xiaoliang M, Song C. Removing the refractory sulfur compounds from diesel fuel by carbon-based adsorbent: A computational chemical approach for mechanistic understanding. In Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition. Vol. 232. 2006