Site-Controllable Design of Heteroatom-Doped Catalysts: Challenges and Opportunities

Although the strategy of doping heteroatoms has been demonstrated to be effective and has achieved many successes in improving activity, there is still much work to be done in the design of 'site-controllable' catalysts. The structural rearrangement of catalysts during high-temperature pyrolysis favors the doping of heteroatoms but is not conducive to the 'controllable' design of site structures. DFT calculation simulations provide a reference for the 'controllable' preparation of site structures, but due to the many factors involved in actual situations, the simulations cannot accurately predict the geological structures. Therefore, it is necessary to conduct in-depth research on the changes in material structure and composition during the preparation process, and to develop innovative comprehensive strategies for customizing site structures.