基于结构描述符的催化剂理论设计研究进展

Research progress on the theoretical design of catalysts based on structure descriptors

非均相催化剂在化学工业中占有十分重要的地位,但其表面结构较为复杂,采用传统“试错法”研发高效非均相催化剂会耗费大量的实验或者计算资源.根据密度泛函理论(DFT)构建“结构描述符”定量表示催化剂“表面结构-催化性能”间的关联,通过调控催化剂结构特征即可完成催化剂的理论设计,可大幅提高催化剂的研发效率.本文以单原子催化剂、合金催化剂、颗粒催化剂为例,展示了催化剂元素组成、形貌尺寸等对催化性能的本质影响,详细介绍了不同尺度催化剂上常见的电子结构、几何结构特征参数和“结构描述符”构建过程,阐述了近些年基于“结构描述符”的非均相催化剂的理论设计研究进展,并讨论了“结构描述符”在催化剂理论设计中的局限性和未来发展方向.

Heterogeneous catalysts play a key role in the chemical industry,and present complex surface structures.The traditional“trial and error”method to develop efficient heterogeneous catalysts takes lots of experimental and computing resources,to accelerate the process of catalyst study.It is a good choice to build“structure descriptor”based on the density functional theory(DFT),which quantitatively describes the relationship between“surface structureperformance”of catalysts,and the catalyst theoretical design can be completed by changing structure characteristics of catalysts.Herein,taking single atom catalysts,alloy catalysts and nanoparticle catalyst as examples,we display the initial influence of element composition,morphology and sizes of catalysts on catalytic performance,introduce in detail common features of electronic and geometric structures and the building process of“structure descriptor”,illustrate the progress of theoretical design research on heterogeneous catalysts based on″structure descriptor″in recent years,and discuss the limitations and future development directions of″structure descriptor″in theoretical catalyst design.