Computational supporting information for the submitted manuscript "Influence of Lattice H2O vs. H2O2 on the CO2 Chemisorption Performance of Alkali Peroxometalates." Solid-state unit-cell optimizations were carried out in the CASTEP 25.11 software package1 with the rSCAN2 XC functional, 850 eV KE cutoff, and 0.05 1/Å MP k-grid spacing.
DAC_peroxosolvates
│
├── data/
│ ├── K_Ti_hydrate.cell K4[Ti(O2)4]*10H2O
│ ├── K_Ti_hydrate.param
│ ├── K_Ti_peroxosolv.cell K4[Ti(O2)4]*4H2O2*4H2O
│ ├── K_Ti_peroxosolv.param
│ ├── Li_V_hydrate.cell Li3[V(O2)4]*10H2O
│ ├── Li_V_hydrate.param
│ ├── Li_V_peroxosolv.cell
│ └── Li_V_peroxosolv.param Li3[V(O2)4]*2H2O2*8H2O
└
Corresponding Author: May Nyman, may.nyman@oregonstate.edu
GitHub repository maintained by Tim J. Zuehlsdorff, tim.zuehlsdorff@oregonstate.edu
