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

抄録

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.