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

Abstract

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.