Electron Arrangement and Transfer Regulation of Li2ZrO3 by Metal Doping for Enhanced CO2 Removal at High Temperatures: A Theoretical and Experimental Study

Lithium zirconate (Li2ZrO3), as a high-temperature adsorbent with great prospects for development, has a high theoretical adsorption capacity and high recyclability, but it has difficulty achieving the largest possible adsorption capacity with low adsorption rates for practical applications, so the adsorption characteristics of Li2ZrO3 are improved by adopting elemental doping methods. Simulation and experimental methods were used to study the influence of K, Na, and Fe adulterating on the adsorption performance of Li2ZrO3 and the mechanism of the effect. It is found that the three-element doping can improve the adsorption performance of Li2ZrO3, the metal atoms through doping to change the surrounding electron arrangement and thus affect the potential of the surface, to improve the adsorption of CO2, and to promote the development of surface carbonate species.