二氧化碳共电解氧电极材料分子模拟设计及微通道界面优化

项目名称： 二氧化碳共电解氧电极材料分子模拟设计及微通道界面优化

项目编号： No.21273128

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 于波

作者单位： 清华大学

项目金额： 80万元

中文摘要： 利用核能灵活驱动高温共电解CO2 和H2O/燃料电池（HTEFC）实现清洁燃料制备和峰值发电，可提高核能经济性及在储能和CO2减排方面的新应用，促进可再生能源并入电网，是国际核能领域的前沿课题。然而如何控制性能衰减，尤其是共电解过程中氧电极活性偏低和耐候性差是限制HTEFC实用化的关键。基于此，本项目以HTEFC氧电极材料为研究对象，定向设计合成新型微通道结构以强化界面减少脱层，并结合RP型高氧化学计量数活性材料的梯度复合，开发高界面强度和宽氧范围内低极化阻抗的氧电极。通过开展原子尺度的结构计算和实验研究，在分子水平程度描述反应和衰减的机制。研究结果将明确：1）在HTEFC运行环境下，与二氧化碳相关的材料衰减模式，材料设计的策略以提高耐候性，2）微通道电极，材料的结构及其与氧分压之间的关系，提高活性和效率。研究成果可加深对复杂多孔电极界面行为的理解，并推动高温固态电化学科学相关研究的发展。

中文关键词： 共电解；衰减；微通道；界面微结构；氧电极

英文摘要： Flexible nuclear power for clean fuels and peak electricity production by co-electrolysis of CO2 and H2O/fuel cell technology(HTEFC), which can extend the novel uses of nuclear plant to decrease CO2 emission, enable large-scale energy storage and load-following capability, is the cutting-edge research frontier for nuclear energy around the world. While technically feasible and carries the above-mentioned advantages in concert with nuclear energy, operation in electrolytic mode to enable the HTEFC has thus far been challenged by the degradation of electrode materials. The low activity and durability of oxygen electrodes are primarily responsible for the loss in efficiency. In this project, the research will focus on the development of oxygen electrodes for HTEFC. Interface can be strengthened by preparing micro-channel base strucuture with directional design to avoide delamination. Novel Ruddlesden Popper type materials with over oxygen stoichiometry will be identified and modeled by predictive molecular simulations, and investigated by surface sensitive experiments and laboratory tests. The oxygen electode with high interfacial strength and low area resistance under oxygen partial pressure over a wide range can be prepared through the combination of micro-channel base and gradient RP composites. The reaction an

英文关键词： Coelectrolysis；Degradation；microchannel；Interfacial Microstructure；Oxygen electrode