平行水纳锰矿纳米片复合结构的可控制备机理、赝电容性能增强及稳定化

Recently, MnO2-based supercapacitors have been impeded due to poor conductivity, slow ion transport and poor utilization of active molecules of MnO2-based electrodes. By virtue of ideal parallel solid-liquid transportation mode in traditional chemical engineering, electron distribution and molecular structure of parallel birnessite MnO2 nanosheets decorated on MnOx were calculated and simulated via the first-principle and molecular dynamics tools to make clear the mechanism of controlled synthesis of the most stable parallel birnessite nanosheets-based nanostructures. Afterwards, the preparative parameters of such nanostructures were systematically examined, while the improvement of ion transport and stability of their pseudocapacitance were well addressed. And thus, the effects of parallel birnessite MnO2 nanosheets-based nanocomposites on the conductivity, pseudocapacitance and stability of electrodes were summarized. In principles, combined theory with experiments, advanced (Focused Ion Beam) FIB nano-processing, in-situ Raman spectra and self-assembly nanotechnologies were carried out to obtain active control of unique parallel birnessite MnO2 nanosheets, to make clear the formation mechanism and boosting and stability of their pseudocapacitance in molecular level. These parallel birnessite MnO2 nanosheets-decorated nanostructure with significantly improved functionalities opens up a novel avenue to design electrode materials on demand for high performance energy storage materials.

针对当前二氧化锰基超级电容器电极材料存在导电性差、离子传输慢、活性原子利用率低等问题，本项目借助传统化工的固液传递平行分布理想模型，采用第一性原理和分子动力学计算模拟及优化平行水纳锰矿纳米片在不同锰氧化物载体上的电子分布和原子构图，确定稳定的复合结构，探索平行水纳锰矿纳米片的可控生长机理；在计算模拟基础上，系统优化制备工艺条件，研究平行水纳锰矿纳米片复合结构对电解液离子传输路径改善的本质和赝电容性能稳定化等关键科学问题，建立平行水纳锰矿微观结构与赝电容性能改善的内在规律。本项目理论计算和试验紧密结合，利用先进的FIB切片加工技术、原位拉曼光谱测试和纳米自组装技术，主动调控制备平行水纳锰矿纳米片，从分子水平明晰其可控制备机理、赝电容性能增强及稳定化，为储能材料走向广泛应用提供新思路和新方法。

针对当前二氧化锰基超级电容器电极材料存在导电性差、离子传输慢、活性原子利用率低等问题，本项目借助传统化工的固液传递平行分布理想模型，采用第一性原理和分子动力学计算模拟及优化平行水纳锰矿纳米片在不同锰氧化物载体上的电子分布和原子构图，确定稳定的复合结构，探索平行水纳锰矿纳米片的可控生长机理；在计算模拟基础上，系统优化制备工艺条件，研究平行水纳锰矿纳米片复合结构对电解液离子传输路径改善的本质和赝电容性能稳定化等关键科学问题，建立平行水纳锰矿微观结构与赝电容性能改善的内在规律。本项目理论计算和试验紧密结合，利用先进的FIB切片加工技术、原位拉曼光谱测试和纳米自组装技术，主动调控制备平行水纳锰矿纳米片，从分子水平明晰其可控制备机理、赝电容性能增强及稳定化，为储能材料走向广泛应用提供新思路和新方法。