论文名称：Chemical reaction mechanism of Cu surface in aqueous H2O2MD simulations using ReaxFF reactive force field
论文类型：会议论文
收录刊物：EI
页面范围：504-505
摘要：In order to study the thermochemical reaction mechanism of weakly rigid pure copper components in multi-energy field composite processing, Molecular dynamics(MD) simulations based on ReaxFF reactive force field was employed to investigate the interaction of the Cu surface in aqueous H2O2 and pure water. Research indicates that the main chemical substances on the Cu surface are Cu-H2O and Cu-OH, when H2O2 is used as an oxidant. The H2O or -OH of the above product have three sources: some come from H2O molecules, some from H2O2 molecules and the other is formed by the exchange and recombination of H and O in H2O and H2O2 molecules. According to the changes of H2O and H2O2 molecules in the reaction process, H2O molecules on the Cu surface have both molecular adsorption and dissociative adsorption, where molecular adsorption plays a dominant role even if the temperature increases. When the temperature rises, the dissociative adsorption of H2O molecules and the oxidation of H2O2 molecules increases, and the formation of Cu-O bonds occurs. In contrast, there are only Cu-H2O on the Cu surface in pure water. Comparative studies of different crystal phase of copper surfaces have also been carried out here,and the results of the interfacial reaction are also different. The study provides theoretical and technical support for the extreme fabrication of weakly rigid components. ? 2019 European Society for Precision Engineering and Nanotechnology, Conference Proceedings - 19th International Conference and Exhibition, EUSPEN 2019. All rights reserved.
发表时间：2019-06-03