Fig. 3: Theoretical analysis of electronic properties. | npj Computational Materials

Fig. 3: Theoretical analysis of electronic properties.

From: Theoretical insights on alleviating lattice-oxygen evolution by sulfur substitution in Li1.2Ni0.6Mn0.2O2 cathode material

Fig. 3

a Calculated Bader charge (|e|) of individual O atoms in the pristine LNMO (003) surface. The transparent line indicates the Bader charge of On− anion, and all the value of Bader charge is blow than the black dashed line (a critical point of −0.4). The orange and green line in a represents the Bader charge of O atoms in the O2 molecule. The red dashed line indicates the average charge of O atoms in the system. b The change of atomic charge (ΔQ in |e|/atom) of O, Ni, and Mn atoms in the pristine LNMO (003) surface at different levels of delithiation. c Calculated Bader charge (|e|) of individual O atoms in the S-substituted LNMO (003) surface. d An investigation into the ΔQ (|e|/atom) of O and S atoms in the pristine and S-substituted surfaces.

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