Refinement of Crystal Structure and its Application for Catalytic Materials

Rietveld refinement provides comprehensive insights into the atomic‐scale structure of catalytic materials, and thus, the methodology has emerged as a very important tool in catalytic materials studies. With an emphasis on the Rietveld approach and its crucial role in characterizing complex systems, this overview traces the development of crystallographic techniques. The ability of the technique to adjust atomic positions, lattice parameters, and occupancy factors allows for a more complete understanding of the structure–activity relationships of catalysts and a more rational design for improved performance. Key applications discussed include identifying active sites in metal catalysts, the analysis of phase transitions in metal oxides, and quantifying defects and oxygen vacancies in mixed metal oxides and metal‐organic frameworks. In addition, complementary techniques such as spectroscopy and computational modeling can be a very positive strategy for elucidating reaction mechanisms. Practical applications strengthen the research influence to improve the performance of catalysts applied for CO 2 reduction, hydrogen generation, and hydrocarbon conversion processes.