染料敏化太阳能电池对电极材料的催化作用计算研究和理性筛选

项目名称： 染料敏化太阳能电池对电极材料的催化作用计算研究和理性筛选

项目编号： No.21303052

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 王海丰

作者单位： 华东理工大学

项目金额： 26万元

中文摘要： 染料敏化太阳能电池（DSC）是高效利用太阳能的重要途径，其中提高铂对电极利用效率（降低铂用量）和开发低成本高效非铂对电极是当前大规模应用DSC的研究热点。但是（阴极）对电极催化碘三离子还原反应（I3- + 2e- →3I-）活性机制和高效对电极材料的筛选与设计目前缺少理论框架和指导。本项目计划以密度泛函理论计算为主要工具，结合微动力学等探究DSC阴极反应催化机制，建立活性描述理论框架和对电极材料理性筛选模型，具体研究i）不同晶面、原子堆积结构和配位、合金化等对铂电极催化活性的调变理论，为高效利用铂元素提供依据；ii）建立理论筛选模型，通过无机金属半导体MX关键热力学参数的高通量计算，筛选具有潜在活性的材料并深入研究；iii）针对MX，探究非金属X种类和含量对金属中心M催化性能的调变规律；iv）非金属掺杂等改善氧化物电极催化性能的可行性。最终希望提出1~2种高效低成本的新型对电极材料。

中文关键词： 染料敏化太阳能电池；电催化反应；密度泛函理论；反应动力学；催化剂筛选

英文摘要： Dye-Sensitized solar cell (DSC) is one of the most significant ways in the efficient utilization of solar energy. With respect to the large-scale application of DSC, one of the key problems is to further improve the efficiency of platinum (Pt) counter electrode (i.e. decrease the consumption of Pt element) or to develop some low-cost and highly efficient Pt-free counter electrode materials, which is of intriguing interest in the DSC field currently. However, the catalytic mechanism of triiodide reduction reaction (I3- + 2e- →3I-) occurred on the counter electrode (cathode) surface is not clear, and the rational screening and design of active counter electrode materials have been lack of theoretical guidance, which is still at the try-and-error stage. In this project, we would consider the density functional theory (DFT) calculation as the main tool to investigate the catalytic principles related to the cathode reaction by coupling with the microkinetics, aiming at establishing a theoretical framework for understanding the catalytic activity trend of the counter electrode and further proposing a fast rational screening model. In particular, our investigation would focus on the following points: (i) exploring the effect of different Pt surfaces, atomic packing pattern, coordination configuration, and forming Pt-al

英文关键词： dye-sensitized solar cell；electrocatalytic reaction；density functional theory；reaction kinetics；catalyst screening