石墨烯在水体中的化学行为转变及其微观机理研究

项目名称： 石墨烯在水体中的化学行为转变及其微观机理研究

项目编号： No.21307061

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 环境科学、安全科学

项目作者： 胡献刚

作者单位： 南开大学

项目金额： 26万元

中文摘要： 作为最具研究意义和应用价值的纳米材料之一，石墨烯在环境中的化学行为转变能显著影响其迁移、归宿及毒性，对其生态环境风险评估及应用至关重要，然而当前石墨烯在水体中化学行为转变的研究极为匮乏。基于此，项目首先在环境因子的动态作用下，采用高分辨透射电镜、Gaussian软件包及多孔介质微柱等手段，从自组装行为、复合体生成、团聚/沉降及迁移动力学的角度，揭示石墨烯在水体中的化学行为转变规律；进一步运用核磁共振、X射线电子能谱与分子模拟等技术，阐明伴随石墨烯化学行为转变的氧化/矿化产物、位点及其演变过程；最后结合密度泛函及扩展DLVO等理论从微观结构演变、电子传输和能量转化的角度，阐明石墨烯发生化学行为转变的微观机理。该研究将为正确认识石墨烯环境归趋提供新思路，并为科学评价石墨烯的生态环境风险与合理利用提供理论及技术支撑。

中文关键词： 石墨烯；环境行为；微观结构演变；电子传输；能量转化

英文摘要： Graphene is one of the most valuable nanomaterials for scientific researches and applications. The chemical behavior transformations of graphene influence its migration, fate and toxicity, and are critical to the evaluation of the ecological environment risks and applications of graphene. However, the researches of the chemical behavior transformations are very scarce in water. To solve this problem, the self-assembly behavior, generation of complex , aggregation/sedimentation dynamics and migration dynamics are studied to reveal the rules of chemical behavior transformations of graphene with the dynamic action of environmental factors using high resolution transmission electron microscopy, Gaussian sofeware and porous medium microcolumn et al. Furthermore, the productions, reactive locations and their evolution of oxidation/mineralization are illuminated by nuclear magnetic resonance, X-ray photoelectron spectroscopy and molecular simulation et al. Finally, the microstructure evolution, electron transfer and energy transformation of graphene are investigated to elucidate the microscopic mechanisms of chemical behaviors by density functional theory and extended DLVO theory et al. These results will provide new ideas for the correct understanding of the environmental fate of graphene, and provide theoretical and

英文关键词： Graphene；Environmental behavior；Microstructure Evolution；Electron Transfer；Energy Transforamtoin