DFT-related: data from DFT calculations
--HfO2: AIMD results, structures, atomic charges, net charges as a function of the electrode potential, and DOS.
--Pt: AIMD results, structures, atomic charges, net charges as a function of the electrode potential, and DOS.
--SACs: Structures and atomic charges of SACs and DACs collected from EES.
--TMOs-COD: Structures and atomic charges of TMOs from COD database: FeO, FeO3, Y2O3,  NiO, MnO, Mn2O7 and La2O3.
--TMOs-Nørskov: Structures and atomic charges of TMO models provided by Nørskov et al.
--ZrO2: AIMD results, structures, atomic charges, net charges as a function of the electrode potential, and DOS.
--Others: Structures and atomic charges of other metals and oxides.

Free energy-related: data from free energy calculations
--HOR: Free energy profiles of H2 movement towards Pt.
--NRR: Free energy profiles of N2 movement towards Ru. 
--ORR: Free energy profiles of O2 movement towards HfO2, Pt and ZrO2 and water dissociation from Pt site. 

MD-related: data from MD simulations
--HOR: Catalyst-water Coulomb interactions, H2(interface) concentrations, and H2 distributions.
--NRR: Catalyst-water Coulomb interactions, N2(interface) concentrations, N2 distributions.
--ORR: Catalyst-water Coulomb interactions, O2(interface) concentrations, O2 distributions, snapshot structures, New-FF parameters, and results corresponding to CCS regulation.

Microkinetics-related: data from microkinetic modeling
--CCS-related: half-wave potentials, simulated polarization curves, and ratios of the current densities.
--others: simulated polarization curves based on New-FF, polarization curves with the effect of the water dissociation under the conditions of a weak water wall, a medium water wall, and a strong water wall, and the half-wave potentials and the diffusion-limiting current density of Pt as a function of the O2(interface) concentration.

Note: The data for “150-oxy-ZrO2” in the “ZrO2-O2-distribution.xslx” file (file path: MD-related/ORR/ZrO2/O2 distribution) was inadvertently copied into “150-oxy-Pt” in the “Pt-O2-distribution.xslx” file (file path: MD-related/ORR/Pt/O2 distribution). The data for “150-oxy-Pt” is available at https://github.com/yhzhao1989/150-oxy-Pt.