The appropriate catalysts can accelerate the reaction rate and effectively boost the efficient conversion of various molecules, which is of great importance in the study of chemistry, chemical industry, energy, materials and environmental science. Therefore, efficient, environmentally friendly, and easy to operate synthesis methods have been used to prepare various types of catalysts. Although previous studies have reported the synthesis and characterization of the aforementioned catalysts, more still remain in trial and error methods, without in-depth consideration and improvement of traditional synthesis methods. Here, we comprehensively summarize and compare the preparation methods of the trial-and-error synthesis strategy, structure-activity relationships and density functional theory (DFT) guided catalysts rational design for nanomaterials and atomically dispersed catalysts. We also discuss in detail the utilization of the nanomaterials and single atom catalysts for converting small molecules (H₂O, O₂, CO₂, N₂, etc.) into value-added products driven by electrocatalysis, photocatalysis, and thermocatalysis. Finally, the challenges and outlooks of mass preparation and production of efficient and green catalysts through conventional trial and error synthesis and DFT theory are featured in accordance with its current development.

合适的催化剂可以加快反应速率，有效促进各种分子的高效转化，这对于化学、化工、能源、材料和环境科学的研究具有重要意义。因此，高效、环境友好、易于操作的合成方法已被用来制备各类催化剂。虽然之前的研究已经报道了上述催化剂的合成和表征，但更多仍停留在试错方法上，没有对传统合成方法进行深入思考和改进。在这里，我们全面总结和比较了试错合成策略的制备方法，构效关系和密度泛函理论（DFT）指导纳米材料和原子分散催化剂的合理设计。我们还详细讨论了纳米材料和单原子催化剂用于转化小分子（H₂ O、O ₂、CO ₂、N ₂等）转化为电催化、光催化和热催化驱动的增值产品。最后，结合目前的发展，总结了通过常规试错合成和DFT理论大规模制备和生产高效绿色催化剂的挑战和前景。