“…The adsorption energies ( E ads ) of Se 8 /Na 2 Se n on M 2 CO 2 /Zn–M 2 CO 2 cathode hosts surface was evaluated using the following equation 34,35 E ads = E hosts-Se 8 /Na 2 Se n − E hosts − E Se 8 /Na 2 Se n where E hosts-Se 8 /Na 2 Se n , E hosts , and E Se 8 /Na 2 Se n are the energy of M 2 CO 2 /Zn–M 2 CO 2 with Se 8 /Na 2 Se n , M 2 CO 2 /Zn–M 2 CO 2 , and an isolated Se 8 /Na 2 Se n molecule in a 30 × 30 × 30 Å 3 vacuum, respectively. The diffusion and decomposition barriers were calculated with the climbing image nudged elastic band (CI-NEB) method.…”