Theoretical study of the adsorption of DOPA-quinone and DOPA-quinone chlorides on Cu (1 0 0) surface |
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Authors: | Shuang-Kou Chen Bo-Chu Wang Tai-Gang ZhouWen-Zhang Huang |
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Institution: | a College of Chemistry and Bioengineering, Chongqing University of Science and Technology, Chongqing 401331, PR China b Bioengineering College, Chongqing University, Chongqing 400044, PR China |
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Abstract: | The marine mussel secreted adhesive proteins and could bind strongly to all kinds of surfaces. Studies indicated that there was an unusual amino acid 3,4-dihydroxy-l-phenylanine (DOPA). DOPA could be oxidized to DOPA-quinone easily, which had a superior ability to on surface directly. The technology of electrolyzing seawater was employed to generate HOCl solution to react with DOPA-quinone and form DOPA-quinone chlorides (DOPA-quinone-Cl) to hinder the adhesion. However, the detailed hinder-mechanism remained unknown to be fully explained. Herein, using quantum chemical density functional theory methods, we have systematically studied three kinds of adsorption for DOPA-quinone and DOPA-quinone-Cl on Cu (1 0 0) surface: hydroxyl oxygen-side vertical, carbonyl oxygen-side vertical, amino N-terminal vertical adsorptions and carried out geometry optimization and energy calculation. The results showed that two molecules could absorb on the Cu (1 0 0) through hydroxyl oxygen-side vertical adsorption, while the other two kinds of adsorption could not form an effective adsorption. Calculations of adsorption energy for hydroxyl oxygen-side vertical adsorption indicated that: after HOCl modification, adsorption energy decreased from −247.2310 kJ/mol to −177.0579 kJ/mol for DOPA-quinone and DOPA-quinone-Cl; and the Mulliken Charges Populations showed that the electrons transferred from surface to DOPA-quinone-Cl was less than that to DOPA-quinone, namely, the fewer the number of electrons transferred, the weaker interaction between molecular and surface. After the theoretical calculation, we found that the anti-foul goal had been achieved by electrolysis of seawater to generate HOCl to modify DOPA-quinone, which led to the reduction of adsorption energy and transferred electrons. |
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Keywords: | Density functional theory Dopa quinone Surface adsorption Anti-fouling |
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