Understanding of the structural evolution of catalysts and identification of active species during CO2 conversion

Converting CO2 into value-added chemicals and fuels through various catalytic methods to lower the atmospheric CO2 concentration has been developed to be a crucial means to alleviate the energy shortage and ameliorate the ever -fragile environment status. However, the complexity of the CO2 conversion reaction and the strong reduction conditions lead to the inevitable structural evolution, making it difficult for the prior design of suitable catalytic materials. Herein, to guide the rational design of efficient catalysts, we will be centered on the thermal, electro, and photo -induced structural evolution and active species identification during the CO2 conversion, including the in situ / operando characterization techniques monitoring the activation, steady, and deactivation stage of the catalysts as well as the inherent restructuring mechanism towards active species. Besides, the future challenges and opportunities on the merits of combining the structural evolution with the adsorbed intermediates recognized by ultra -fast spectroscopic techniques, simultaneously, the combination of theoretical simulation and the results of in situ experiments will also be addressed. This review can not only guide the identification of real active species, but also provide an approach to design the specific active species towards CO2 conversion, rather than only focusing on activity, for the purpose of practical industrial application. (c) 2024 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.