Lithium doping on 2D squaraine-bridged covalent organic polymers for enhancing adsorption properties: a theoretical study

capture. Furthermore, the possible synthesis pathways of SQ-COP-Li are investigated, and it is indicated that the use of lithium di-isopropylamide and lithium naphthalene as dopants is energetically favorable. The findings in this work are expected to provide new ideas for metal doping and extended applications of functionalized materials.