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[求助]
请教VASP计算二维材料，比如说黑磷的redox potential of O2/O2- 已有1人参与
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| 我最近在计算二维材料的redox potential of O2/O2-, 但是不知道基于VASP，用什么公式计算。我通过文献调研找到2016年的文章“Light-InducedAmbientDegradation of Few-Layer BlackPhosphorus:Mechanismand Protection”计算了redox potential of O2/O2-，我想请教大家在二维材料中，如何运用VASP计算redox potential of O2/O2-，我在网上找了几天没有找到。请大家给与指教，麻烦大家了。 |
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2楼2023-06-05 16:32:50
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他说是那PBE算的。 We calculated the band structures of pristine BP from monolayer up to ve-layer and determined their valence and conduction band edges with respect to the vacuum level. The O2/O2 redox potential, reported to be 4.11 eV,40,41 is also with respect to the vacuum level. So, our calculated band edge positions can be compared with the O2/O2 redox potential. According to hybrid HSE functional calculation, 4.11 eV is located between the CBM of trilayer and four-layer BPs.40 Considering that we are performing a high-throughput study and that the hybrid functional calculation is computationally highly demanding, we have used the PBE functional in this work. We followed the previous work,34,39 which corrected the value for the O2/O2 redox potential to be 4.67 eV in PBE calculations. Fig. 1 shows that the CBM of few-layer BP lowers as the thickness increases and the corrected O2/O2 redox potential is located between the CBMs of trilayer and four-layer BPs, consistent with the result from HSE calculation.40 |
3楼2023-06-10 22:14:14
4楼2023-06-10 22:15:25
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这篇文章是使用PBE算的，Enhancing the ambient stability of few-layer black phosphorus by surface modification(link: https://pubs.rsc.org/en/content/articlepdf/2018/ra/c8ra00560e) |
5楼2023-06-10 22:19:29