RuO2(110)OER计算结果与文献差异较大 - 计算化学公社

The DFTcalculations were performed using the projector-augmented wave (PAW) method, asimplemented in the Vienna Ab initio Simulation Package (VASP).48, 49 The Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional withinthe generalized gradient approximation (GGA) was employed. For the optimization of the bulkRuO2 (space group: P42/mnm), a uniform 6×6×8 k-meshgrid was used for sampling the Brillouin zone. The RuO2slab model consisted of fivelayers with (110) surface exposed. A vacuum layer of ~16 Å wasintroduced along the z-direction to prevent inter-slab interactions. The unit cell of Ru adopts a hexagonal close-packed (hcp) structure with P63/mmcsymmetry, while RuO2 belongs to the P42/mnmsymmetry group. The Ru/RuO2 interfacemodel was constructed by combining Ru (100) and RuO2 (110),[50] as these facets are commonlyused due to their well-defined atomic arrangement, moderate surface energy, andstructural resemblance. The resulting model exhibited a lattice mismatch errorof less than 5%, ensuring a stable and physically meaningful interface. This interfacial model had fivelayers, with the slabs separated by ~16 Å of the vacuum layer. A 4×2×1 Monkhorst-Pack k-pointgrid was used for Brillouin zone sampling. The kinetic energy cutoff for thewavefunctions was set at 450 eV for the bulk and slab structures without andwith molecular adsorption. The geometry optimizations were consideredconvergent when the force on each atom was less than 0.02 eV/Å.