The reaction mechanism of chitosan and metal ions: a DFT study

Yang Xu; Ming Jia Li; Huan Xi; Ya Ling He

The reaction mechanism of chitosan and metal ions: a DFT study

Yang Xu, Ming Jia Li, Huan Xi, Ya Ling He^*

^*Corresponding author for this work

Xi'an Jiaotong University

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

Abstract

We investigated the geometry optimization and frequency of chitosan using first-principles quantum chemistry methods based the density functional theory of the generalized gradient approximation (DFT-GGA). Different functionals were compared and selected to study the reaction mechanism of chitosan and metal ions Cu2+, Mn²⁺ and Zn²⁺. It was shown that HCTH407 is the most applicable functional among various kinds of GGA functionals to calculate the structure of chitosan and bond dissociation energy (BDE) of O-H, N-H within chitosan. Reaction enthalpy calculation results indicated that the reaction of chitosan with Cu²⁺, Mn²⁺ and Zn²⁺ are exothermic and the stability order of absorption reaction product is Cu²⁺ >Zn²⁺ >Mn²⁺.

Original language	English
Pages (from-to)	1417-1421
Number of pages	5
Journal	Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics
Volume	36
Issue number	7
Publication status	Published - 1 Jul 2015
Externally published	Yes

Keywords

Biomass adsorbent
Chitosan
Density functional theory
First-principles calculations
Heavy metal wastewater treatment

Cite this

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title = "The reaction mechanism of chitosan and metal ions: a DFT study",

abstract = "We investigated the geometry optimization and frequency of chitosan using first-principles quantum chemistry methods based the density functional theory of the generalized gradient approximation (DFT-GGA). Different functionals were compared and selected to study the reaction mechanism of chitosan and metal ions Cu2+, Mn2+ and Zn2+. It was shown that HCTH407 is the most applicable functional among various kinds of GGA functionals to calculate the structure of chitosan and bond dissociation energy (BDE) of O-H, N-H within chitosan. Reaction enthalpy calculation results indicated that the reaction of chitosan with Cu2+, Mn2+ and Zn2+ are exothermic and the stability order of absorption reaction product is Cu2+ >Zn2+ >Mn2+.",

keywords = "Biomass adsorbent, Chitosan, Density functional theory, First-principles calculations, Heavy metal wastewater treatment",

author = "Yang Xu and Li, {Ming Jia} and Huan Xi and He, {Ya Ling}",

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TY - JOUR

T1 - The reaction mechanism of chitosan and metal ions

T2 - a DFT study

AU - Xu, Yang

AU - Li, Ming Jia

AU - Xi, Huan

AU - He, Ya Ling

PY - 2015/7/1

Y1 - 2015/7/1

N2 - We investigated the geometry optimization and frequency of chitosan using first-principles quantum chemistry methods based the density functional theory of the generalized gradient approximation (DFT-GGA). Different functionals were compared and selected to study the reaction mechanism of chitosan and metal ions Cu2+, Mn2+ and Zn2+. It was shown that HCTH407 is the most applicable functional among various kinds of GGA functionals to calculate the structure of chitosan and bond dissociation energy (BDE) of O-H, N-H within chitosan. Reaction enthalpy calculation results indicated that the reaction of chitosan with Cu2+, Mn2+ and Zn2+ are exothermic and the stability order of absorption reaction product is Cu2+ >Zn2+ >Mn2+.

AB - We investigated the geometry optimization and frequency of chitosan using first-principles quantum chemistry methods based the density functional theory of the generalized gradient approximation (DFT-GGA). Different functionals were compared and selected to study the reaction mechanism of chitosan and metal ions Cu2+, Mn2+ and Zn2+. It was shown that HCTH407 is the most applicable functional among various kinds of GGA functionals to calculate the structure of chitosan and bond dissociation energy (BDE) of O-H, N-H within chitosan. Reaction enthalpy calculation results indicated that the reaction of chitosan with Cu2+, Mn2+ and Zn2+ are exothermic and the stability order of absorption reaction product is Cu2+ >Zn2+ >Mn2+.

KW - Biomass adsorbent

KW - Chitosan

KW - Density functional theory

KW - First-principles calculations

KW - Heavy metal wastewater treatment

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M3 - Article

AN - SCOPUS:84969130551

SN - 0253-231X

VL - 36

SP - 1417

EP - 1421

JO - Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics

JF - Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics

IS - 7

ER -

The reaction mechanism of chitosan and metal ions: a DFT study

Abstract

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