功能纳米材料介尺度结构的形成机制与性能调控

Hierarchical functional nanomaterials have important applications in the fields of new energy and environment, just because the advantage performance based on the coupling and collaboration of the multi-dimensional structures, but it will be very important for the design and control of the meso-scale structures, such as the crystal facets, the lattice orientation, and defects and dislocations. Based on the control synthesis of novel semiconductor oxide and carbon-based nanocomposites with 3D hierarchical structures by the multiphase reaction process, this project will investigate the properties of fluid flow, mixing, transport and chemical reaction, study the formation mechanism, structure evolution and control methods for hierarchical nanomaterials by using a combination of experimental and simulation methods. This project will also establish the multiscale simulation method for material preparation which combines quantum chemical calculations and molecular simulations together, reveal the coupling mechanism of chemical reaction and transport in the surface and interface region for materials growth, and also the formation mechanism of meso-scale structures of the functional nanomaterials, clarify the regulatory law of synergistic effect of chemical reaction and transport on the structure and functional performance of the synthesized nanomaterials. In this project, novel semiconductor oxide and carbon-based nanocomposites with 3D hierarchical structures will be control synthesized by multi-phase reactions, clarify the properties of electron transfer and ion transmission, and establish the relationship of the electrochemical performance with the meso-structures of hierarchical nanomaterials.

多级结构功能纳米材料可以实现多维度结构与性能耦合和协同，在新能源及环境领域具有重要的应用前景，关键在于晶面结构、晶格取向及缺陷和位错等介尺度结构的设计和调控。本项目选择具有三维多级结构的半导体氧化物及其碳基复合功能纳米材料制备的多相反应过程，采用实验与模拟相结合的方法，探讨反应器中的流动、混合、传递与反应特性，研究材料介尺度结构的形成、演化和性能控制规律。重点建立材料制备过程的量子化学计算和分子模拟结合的多尺度模拟方法，揭示材料生长表界面内的反应-传递耦合机制及材料介尺度结构形成机理，阐明反应和传质的协同作用对材料结构和功能的调控规律。可控合成具有三维多级结构的新型半导体氧化物及其碳基纳米复合材料，阐明电子传递和离子传输特性，建立材料结构与电化学性能之间的内在联系，为其在新能源等领域中的应用提供理论和技术支持。

多级结构功能纳米材料可以实现多维度结构与性能耦合和协同，在新能源及环境领域具有重要的应用前景，关键在于晶面结构、晶格取向及缺陷和位错等介尺度结构的设计和调控。本项目选择具有三维多级结构的半导体氧化物及其碳基复合功能纳米材料制备的多相反应过程，提出基于微区反应-传递精准控制材料介尺度结构的策略，揭示了材料介尺度结构的形成、演化和控制机制；建立了材料制备过程的量子化学计算和分子模拟结合的多尺度模拟方法，揭示了材料生长表界面内的反应-传递耦合机制及材料介尺度结构形成机理，阐明了反应和传质协同作用对材料结构和功能调控规律；借助于反应和传递过程的有效控制，可控合成具有三维多级结构的新型半导体氧化物及其碳基纳米复合材料，实现材料中多尺度结构与性能的协同与耦合；并进一步阐明电子传递和离子传输特性，建立了材料结构与电化学性能之间的内在联系，为其在新能源等领域中的应用提供理论和技术支持。