Decomposition mechanisms of self-polishing copolymers for antifouling coating materials through first-principles approach

摘要

Density functional theory calculations were performed to explain the decomposition mechanisms of selected self-polishing copolymer (SPC) molecules like tributyltin (TBT), zinc methacrylate (ZMA), copper methacrylate (CMA), and triisopropylsilyl acrylate (TIPSA). The comparison between the different activation energies of the SPC molecules indicated that ZMA and CMA could be polished faster than TBT and TIPSA; moreover, ZMA and CMA exhibited stronger adsorption energy and lower activation energy than TBT and TIPSA. The results also indicate that the configuration and chemical species of the pendant atoms in the functional group of the SPC molecules are essential for their antifouling performance.