DFT Study of Chemisorption of Zn(Ⅱ)/γ-MnOOH System

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DFT Study of Chemisorption of Zn(Ⅱ)/γ-MnOOH System

XIA Shu-Wei^1*, MA Xiao-Nan^1,2, YU Liang-Min¹, PAN Gang²

1. Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Chemistry and Chemical Engineering College, Ocean University of China, Qingdao 266003, China;
2. State Key Laboratory of Environmental Aquatic Chemistry, Research Center for Eco-Environmental Science, Chinese Academy of Sciences, Beijing 100085, China

Received:2007-11-22 Revised:1900-01-01 Online:2008-09-10 Published:2008-09-10
Contact: XIA Shu-Wei

Abstract

Abstract: Three kinds of adsorption species(hydrated, 1st hydrolysis and 2nd hydrolysis) in Zn(Ⅱ)/γ-MnOOH system were calculated with DFT-B3LYP method. The thermochemistry analysis indicate that the stability order of the adsorption species was DC>SE-B>SE-A>DE for the hydrated species, and DC>SE-A>SE-B>DE for hydrolysis species, which obeyed the 3rd law of Pauling. The adsorptive process and hydrolytic process always show an inter-antagonistic relationship in this system, which is also consistent with the frontier molecular orbital analysis. Natural population analysis indicate that electronic transfer from cluster model to Zn—O unit was occurred clearly during adsorptive process, which give a reasonable explanation for the stabilization of adsorption species combining with electronic donor-acceptor and frontier molecular orbital analysis.

Key words: Density functional theory, Zn(Ⅱ), γ-MnOOH, Adsorption configuration

CLC Number:

O641

TrendMD:

XIA Shu-Wei^1*, MA Xiao-Nan^1,2, YU Liang-Min¹, PAN Gang². DFT Study of Chemisorption of Zn(Ⅱ)/γ-MnOOH System[J]. Chem. J. Chinese Universities, doi: .

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DFT Study of Chemisorption of Zn(Ⅱ)/γ-MnOOH System

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