Fig. 5: DFT calculation and ex situ XAS analysis of the Li storage mechanism of Co-TPDC-MOF and Co-BDC-MOF.
From: Low-strain metal–organic framework negative electrode for stable all-solid-state batteries
a Density of states of pristine Co-TPDC-MOF (left panel) and Co-BDC-MOF (right panel). The Fermi level is set to 0 eV. Front and side views of probable Li adsorption site of Co-TPDC-MOF and Co-BDC-MOF at b CoO6 and c organic ligand site, visualized with VESTA54. Blue, green, gray, red, yellow, and white balls represent Co, Li, C, O, S, and H atoms, respectively. d Calculated equilibrium potential of Co-TPDC-MOF and Co-BDC-MOF at CoO6 and organic ligand sites. e Ex situ Co K-edge XANES spectra of Co-TPDC-MOF and Co-BDC-MOF at pristine, fully lithiated (0.01 V vs. Li+/Li) and fully delithiated (3.0 V vs. Li+/Li) states after cycling at 0.3 mA cm-2 at 30 °C. f Corresponding FT-EXAFS spectra in R space for selected states of Co-TPDC-MOF and Co-BDC-MOF. g Volumetric change of lithiated bulk Co-TPDC-MOF and Co-BDC-MOF obtained from DFT calculations. Note that the shaded area represents the range of standard deviation for each point.
