Fundamental understanding of CO2 and H2S sorption mechanism on molecular basket sorbent via computational chemistry approach

Xiaoliang Ma; Chunshan Song

Fundamental understanding of CO₂ and H₂S sorption mechanism on molecular basket sorbent via computational chemistry approach

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

In order to develop a more efficient "Molecular Basket" sorbents (MBS), it is necessary to fundamentally understand the sorption mechanism. A computational chemistry approach to the sorption of CO2 and H2S on polyethylenimine (PEI) was conducted. The sorption conformations of CO2 and H2S on the potential sites in PEI were examined, and the heats of sorption and the diffusion barrier of the sorbates from site to site in the bulk of PEI were estimated. The results show clearly that the thermodynamics prefers the sorption of CO2 to the sorption of H2S on PEI, while the kinetics favors the transfer of the sorbed H2S rather than the sorbed CO2 in the PEI bulk. These findings have been used successfully to explain the phenomena observed in the experiments and resulted in a proposal of an innovative process for separation and removal of CO2 and H2S, respectively, using MBS.

Original language	English (US)
Title of host publication	American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers
State	Published - Dec 1 2008
Event	235th National Meeting of the American Chemical Society, ACS 2008 - New Orleans, LA, United States Duration: Apr 6 2008 → Apr 10 2008

Publication series

Name	ACS National Meeting Book of Abstracts
ISSN (Print)	0065-7727

Other

Other	235th National Meeting of the American Chemical Society, ACS 2008
Country	United States
City	New Orleans, LA
Period	4/6/08 → 4/10/08

Fingerprint

Computational chemistry

Polyethyleneimine

Sorbents

Sorption

Diffusion barriers

Conformations

Thermodynamics

Kinetics

All Science Journal Classification (ASJC) codes

Chemistry(all)
Chemical Engineering(all)

Cite this

Ma, X., & Song, C. (2008). Fundamental understanding of CO₂ and H₂S sorption mechanism on molecular basket sorbent via computational chemistry approach. In American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers (ACS National Meeting Book of Abstracts).

Ma, Xiaoliang ; Song, Chunshan. / Fundamental understanding of CO₂ and H₂S sorption mechanism on molecular basket sorbent via computational chemistry approach. American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers. 2008. (ACS National Meeting Book of Abstracts).

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Ma, X & Song, C 2008, Fundamental understanding of CO₂ and H₂S sorption mechanism on molecular basket sorbent via computational chemistry approach. in American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers. ACS National Meeting Book of Abstracts, 235th National Meeting of the American Chemical Society, ACS 2008, New Orleans, LA, United States, 4/6/08.

Fundamental understanding of CO₂ and H₂S sorption mechanism on molecular basket sorbent via computational chemistry approach. / Ma, Xiaoliang; Song, Chunshan.

American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers. 2008. (ACS National Meeting Book of Abstracts).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

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Ma X, Song C. Fundamental understanding of CO₂ and H₂S sorption mechanism on molecular basket sorbent via computational chemistry approach. In American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers. 2008. (ACS National Meeting Book of Abstracts).