Theoretical Study for the Interaction of Chitosan and Sulfate

Juan Qin Xue; Xiao Na Ma; Yu Jie Wang; Dan Dan Wen; Jun Yang

doi:10.4028/www.scientific.net/MSF.695.158

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HomeMaterials Science ForumMaterials Science Forum Vol. 695Theoretical Study for the Interaction of Chitosan...

Theoretical Study for the Interaction of Chitosan and Sulfate

Abstract:

Choosing the basis of 6-311++G (d. p) with chitosan as its model, we use the density functional B3LYP method to optimize the structure and calculate the energy for the chitosan and sulfate. We study the adsorption for the sulfate from different adsorption point (amidogen, hydroxide and carbon-ring) with or without the protonation of chitosan amidogen. Through a comparative analysis of the bond-lengths, bond-angles, charges and binding energies before and after the interaction of chitosan and sulfate, we find that the adsorption of chitosan for sulfate is mainly the adsorption of amidogen after protonation. The adsorption mode is the combination of sulfate with two amidogens after protonation.

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Periodical:

Materials Science Forum (Volume 695)

Pages:

158-161

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.695.158

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Online since:

July 2011

Authors:

Juan Qin Xue, Xiao Na Ma, Yu Jie Wang, Dan Dan Wen, Jun Yang

Keywords:

Adsorption, Chitosan (CS), Density Function Theory (DFT), Protonation, Sulfate

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