| THE THEORETICAL STUDY OF ADSORPTION OF METAL IONS ON CHITOSAN |
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| 引用本文： | Lü Renqing1 ZHANG Hongyu2 QIU Guangmin3 LIU Chenguang1 1 College of Chemistry and Chemical Engineering,China University of Petroleum (East China),Dongying 257061,China 2 Environmental Sanitation Office,Municipal Administration,Yantai Economic and Technological Developmental Zone,Yantai 264000,China 3 College of Petroleum Engineering,China University of Petroleum (East China),Dongying 257061,China. THE THEORETICAL STUDY OF ADSORPTION OF METAL IONS ON CHITOSAN[J]. Chinese Journal of Reactive Polymers, 2005, 0(Z1) |
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| 作者姓名： | Lü Renqing1 ZHANG Hongyu2 QIU Guangmin3 LIU Chenguang1 1 College of Chemistry and Chemical Engineering China University of Petroleum (East China) Dongying 257061 China 2 Environmental Sanitation Office Municipal Administration Yantai Economic and Technological Developmental Zone Yantai 264000 China 3 College of Petroleum Engineering China University of Petroleum (East China) Dongying 257061 China |
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| 作者单位： | Lü Renqing1 ZHANG Hongyu2 QIU Guangmin3 LIU Chenguang1 1 College of Chemistry and Chemical Engineering，China University of Petroleum (East China)，Dongying 257061，China 2 Environmental Sanitation Office，Municipal Administration，Yantai Economic and Technological Developmental Zone，Yantai 264000，China 3 College of Petroleum Engineering，China University of Petroleum (East China)，Dongying 257061，China |
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| 基金项目： | The Ph. D. Foundation (Y030426) and Post-doctoral Foundation of China University of Petroleum (East China). |
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| 摘 要： | 1. INTRODUCTION Chitin, the most abundant natural amino polysaccharide and estimated to be produced annually almost as much as cellulose, is well known to consist of 2-acetamido-2-deoxy-β-D- glucose through α, β(1→4) linkage. Chitin is the major source of surface pollution in coastalareas. Chitosan is the N-deacetylated derivative of chitin and their structures are shown in Fig. 1. Fig. 1 Structures of Chitin and Chitosan Because of the excellent properties such as biocompatibility…
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THE THEORETICAL STUDY OF ADSORPTION OF METAL IONS ON CHITOSAN |
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| Abstract: | The interactions between metal ions such as Zn2 , Pb2 , Mn2 , Hg2 , Cd2 , Ni2 and chitosan have been investigated using the model cluster model method and density functional method. Full optimization and frequency analysis of all cluster models have been performed employing B3LYP hybrid method at 3-21G basis set level except metal ions which were invoked to use effective core potential (ECP) method. The energy changes, and the main structural parameters have been obtained during the theoretical study of the adsorption of metal ions on the chitosan. The calculations showed that the coordination modes of metal ions with chitosan models were different, the geometries of Mn2 , Zn2 , Cd2 , Hg2 , Pb2 ions coordinated with two nitrogen atoms and two oxygen atoms were distorted tetrahedral, while the square planar structure of Ni2 coordinated two nitrogen atoms and two oxygen atoms was observed. The heat of reaction between six metal ions and chitosan models showed the order: Mn2 >Ni2 >Zn2 >Pb2 >Hg2 >Cd2 , this suggested that the coordination strength of Mn2 >Ni2 >Zn2 >Pb2 >Hg2 >Cd2 . |
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| Keywords: | Density functional theory Basis set Effective core potential Chitosan Metal ions. |
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