Analysis of CO2 absorption reaction of Li4SiO4 on the basis of madelung potential of Li site in crystal structure

Abstract

We estimated site potentials for respective Li ions in the unit cell of Li4SiO4 crystal structure using the VESTA program and examined relation between the estimated site potentials and reactivity of the respective Li ions to CO2. Values of the estimated site potentials for the respective Li ions were distributed over a range of the shallowest level (-11.6 V) to the deepest level (-17.3 V). It is forecasted that the depth of these potentials would relate with reaction between CO2 and the respective Li ions in the unit cell of the Li4SiO4 crystal structure.