“…3a, to investigate the effect of vertical stacking and Li-ion adsorption on the interfacial separation of hole-electron pairs of bilayer structures. The electron density difference (Dr) is defined as follows: 51,52 DrðyÞ¼ ð r adsorbateþsubstrate ðx;y;zÞdxdzÀ ð r adsorbate ðx;y;zÞdxdzÀ ð r substrate ðx;y;zÞdxdz , N substrate ; (4) in which r adsorbate+substrate (x,y,z), r adsorbate (x,y,z), and r substrate (x,y,z) denote the electron densities of the adsorption system, the isolated adsorbate and substrate at the (x, y, z) point, respectively, and N substrate is the number of atoms in the substrate. All the adsorption systems are electrically neutral, as no external electric field is applied vertically.…”