纳米Pd基合金/氮硫共掺杂有序介孔碳的设计合成及其电催化性能与界面结构研究

锂空气电池在实现超高能量密度方面有巨大的潜力，在电动汽车等新能源领域有广阔的应用前景，但其电极反应效率低、电极过电势高等缺点严重影响了其能量效率和循环性能。设计出高效稳定的电催化剂是解决以上问题的关键。本项目创新性提出在无溶剂体系中合成含硫的液态丙烯腈调聚物，采用模板法制备出氮硫共掺杂有序介孔碳，用以担载通过计算机辅助设计合成的单分散纳米Pd/过渡金属元素合金催化剂，探索在降低贵金属用量的情况下，增强其催化活性和稳定性的新方法。利用第一性原理的计算模拟并结合TEM、XRD、XPS及电化学测试技术，研究纳米合金催化剂与氮硫共掺杂介孔碳界面之间的作用行为，阐明纳米电催化剂的结构（体相、表面及缺陷）改变对催化性能的影响规律，揭示合金催化剂组分间的协同效应、构效关系及催化机理，以理论指导纳米催化剂微观结构与催化性能调控、设计和优化，为最终开发出高活性和高稳定性的锂空电池催化剂提供科学依据和技术支持

Rechargeable lithium-air batteries have recently received much attention due to their great potential for achieving super-high specific energy density, which have a wide application in the field of future electric vehicles (EVs). But the low electrode reaction efficiency and high overpotential have serious impacted its energy efficiency and cycle performance. All the problems have focused on how to design a high efficient and stable nano electrocatalyst. In this project, liquid acrylonitrile telomere with sulfur will be prepared in non-solvent system by firstly suggested. Nitrogen/sulfur co-doped ordered mesoporous carbon will be synthesized by template method and applied as supports for Pd/transition metal elements alloy nanoparticles. The as-prepared products will be employed as electrocatalysts for the cathode reactions. It is expected to increase the catalytic activity and stability while decrease the amount of noble metals, therefore, increase the performance and life time for the lithium-air batteries. The behaviors of interfacial interaction between alloy catalyst and nitrogen/sulfur co-doped ordered mesoporous carbon, influence rules between the structure of the nano electric catalyst (bulk, surface and defect) and catalytic performance, and the synergistic effect, structure-activity relationship and catalytic mechanism between the components of alloy catalyst will be studied by first principle simulation , HRTEM、XRD、XPS、SEM and electrochemical testing technology. Some significant conclusions for guiding nano electric catalyst design and optimization will be obtained. The aim of the project is to realize the controllable synthesis of materials and develop a kind of new nano palladium- transition metal alloy electrocatalysts with excellent property for non-aqueous lithium-air batteries.