Effect of cobalt additives and mixed metal sulfides at rubber–brass interface on rubber adhesion: a computational study

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• 作者：Chian Ye Ling ; Janne T. Hirvi ; Mika Suvanto…
• 关键词：Density functional ; Adhesive interlayer ; Dopant atom ; Zinc sulfide ; Copper sulfide ; Adsorption
• 刊名：Theoretical Chemistry Accounts
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：136
• 期：2
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Theoretical and Computational Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Atomic/Molecular Structure and Spectra;
• 出版者：Springer Berlin Heidelberg
• ISSN：1432-2234
• 卷排序：136

文摘

Interaction of rubber models with dopant atoms on ZnS(110) and Cu₂S(111) surfaces, present in rubber–brass adhesive interlayer, has been studied via computational approach using density functional theory. Carbon–carbon double bonds and thiol groups in rubber are generally responsible of the interaction with metal atoms of ZnS(110) and Cu₂S(111) surfaces. Inclusion of a copper atom into a zinc sulfide environment weakens the interaction with rubber. The incorporation of cobalt atoms as additives on ZnS(110) and Cu₂S(111) surfaces enhances the adsorption strength with rubber. The cobalt dopant increases the adsorption strength of all functional groups of rubber with zinc sulfide, while in doped copper sulfide only the carbon–carbon double bond interaction with rubber is enhanced. It is noteworthy that also the adsorption of saturated hydrocarbons on zinc sulfide is improved by cobalt doping indicating enhanced carbon–hydrogen bond interaction with the sulfide surface.