Atomic coordinates of the COF-MOF interfaces for COF-based photocatalysts with three-dimensional ordered macropores for benzylamine oxidation and hydrogen evolution

The dataset presents the computational figures and raw data related to the publication L. Sun, W. Jan, W. Wang, L. Wang, S. Osella*, G. Liang*, W. A. Goddard III, R. Zboril, Y. Zhou*, J. Yang, Q. Liu* “Improving Mass Transport and Charge Transfer in COF-Based Photocatalysts with Three-Dimensional Ordered Macropores for Benzylamine Oxidation and Hydrogen Evolution” Angew. Chem.Int. Ed. 2025, 64, e202511080.Full geometry optimizations of the atomic coordinates of the COF-MOF interfaces were performed with first-principles calculations using planewave DFT implemented in VASP (the usage of the open source program QuantumEspresso is also available). Ionic positions were allowed to be optimized until forces acting on atoms were lower than the 0.02 eV/Å threshold. A vacuum layer of 15 Å was considered along the z-direction to avoid spurious interactions between the images. The electronic exchange and correlation effects were treated by the Perdew−Burke−Ernzerhof (PBE) functional with PAW-type pseudopotentials. PBE-D3(BJ) theory level was applied to take into account the vdW interactions. The planewave basis set cutoff of 500 eV was used, and Brillouin zone integration scheme on a 2×2×1 k-point grid.