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标题: RuO2(110)OER计算结果与文献差异较大 [打印本页]
作者Author: 飞翔的猪 时间: 2026-3-10 10:11
标题: RuO2(110)OER计算结果与文献差异较大
参考《Breaking the Activity-Stability Trade-Off of RuO2 via Metallic Ru Bilateral Regulation for Acidic Oxygen Evolution Reaction》文献支撑信息部分，搭建RuO2(110)计算酸性情况下OER过程，超胞大小p(2*2)，输入文献如下所示。当K点111时，△G*OH=0.52 eV；当K点421时，△G*OH=-0.11 eV。两者均与文献结构差异较大（△G*OH=0.8 eV），想请问是哪里出现了问题
文献计算细节为：
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.
作者Author: shinnashiori 时间: 2026-3-10 10:52
它文中只是提及了基础的模型数据和最基础的计算数据。你像是否打开溶剂化，磁矩设置是多少，是否用 DFT+U ，这里面都没说，这下都会对结果有比较大的影响。同时，INCAR 中 AMIX BMIX 这些计算参数也会有影响。
顺便，我计算的 110 面的 OH 吸附（开溶剂化，用 DFT+U）的结果是，0.325
作者Author: 飞翔的猪 时间: 2026-3-11 10:44
1、参考《Eliminating over-oxidation of ruthenium oxides by niobium for highly stable electrocatalytic oxygen evolution in acidic media》和《Breaking the Activity-Stability Trade-Off of RuO2 via Metallic Ru Bilateral Regulation for Acidic Oxygen Evolution Reaction》，△G*OH约为0.8 eV。
2、参考《Dual-Descriptor-Guided Screening of Stable Metal-Doped RuO2 Catalysts for Acidic Oxygen Evolution》(U−J) value is 2.4。
作者Author: shinnashiori 时间: 2026-3-11 16:58
飞翔的猪 发表于 2026-3-11 10:44
1、参考《Eliminating over-oxidation of ruthenium oxides by niobium for highly stable electrocataly ...
额，你参考的参数是来自多篇文献的？然后想复现其中一篇的结果？你想复现的话肯定要用复现的那篇文章的计算参数去做计算啊。
如果计算参数都一致那可以考虑是否是收敛到能量最低情况（结构优化可能没有到最好的情况）
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