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标题: 求助：SO2吸附在Ni掺杂的石墨烯上吸附能问题 [打印本页]

作者
Author: hhqwer2l 时间: 2021-5-14 14:45
标题: 求助：SO2吸附在Ni掺杂的石墨烯上吸附能问题
本帖最后由 hhqwer2l 于 2021-5-14 15:56 编辑

我想问一下我用vasp计算SO2吸附在Ni掺杂的石墨烯上吸附能为啥才负零点几？文献当中是-4.213eV。附上原始模型和INCAR。

作者
Author: 卡开发发 时间: 2021-5-15 10:18
文献啥结构和啥参数我们都不知道如何判断呢？

作者
Author: 喵星大佬 时间: 2021-5-15 10:43
二氧化硅分子？？

作者
Author: hhqwer2l 时间: 2021-5-15 16:23

卡开发发发表于 2021-5-15 10:18
文献啥结构和啥参数我们都不知道如何判断呢？

The adsorption between graphene-based materials and SO2molecule were studied with density functional theory (DFT) method. All theoretical calculations were carried out by using Dmol3module of Materials Studio (MS) in this paper [41–43]. The Perdew-Burke-Ernzerhof (PBE) was chosen to modify the parameterized generalized gradient approximation (GGA) to obtain the correct ground state structure, and the exchange correlation energy under all the relax situations was processed [44,45]. Convergence tolerances for geometry optimization include quality, energy, maximum (Max.) force and Max. displacement, which were set to Customized, 1 × 10−6Ha, 0.002 Ha/ Å, and 0.005 Å, respectively, to ensure good accuracy. Spin unrestricted was chosen because the effect of spinpolarization can be neglected during the simulation process. As the default settings, the Double numerical plus polarization (DNP) was selected for further calculation. The DFT Semi-core Pseudopotential (DSPP) was applied for core treatment because of its relativistic effects. The k point of the Brillouin zone integration and the self-consistent (SCF) field tolerance were set to 6 × 6 × 1 a n d 1 × 1 0−6Ha in this study, respectively. Simultaneously, the direct inversion of iterative subspace (DIIS) was used to accelerate the convergence of SCF charge density and the DIIS size was set to 6. The IG was constructed using a supercell of 6 × 6 (72 atoms) with a vacuum distance of 20 Å to avoid the interactions between adjacent layers and a slab position of −10 Å to guarantee the establishment of monolayer graphene. 这是文献中的方法和模型，我用vasp做的，之前用的是4*4*1的石墨烯，后来用了6*6*1的又算了一遍，算的吸附能是-0.675.文献中是-4.213eV，差的好多，请教大神，哪里出问题了？？

作者
Author: hhqwer2l 时间: 2021-5-15 16:24

喵星大佬发表于 2021-5-15 10:43
二氧化硅分子？？

二氧化硫

作者
Author: 卡开发发 时间: 2021-5-15 17:28

hhqwer2l 发表于 2021-5-15 16:23
The adsorption between graphene-based materials and SO2molecule were studied with density function ...

你的晶格比文献应该小很多，我认为这个是较为可能的原因之一。

作者
Author: hhqwer2l 时间: 2021-5-15 18:37

卡开发发发表于 2021-5-15 17:28
你的晶格比文献应该小很多，我认为这个是较为可能的原因之一。

您好，这是我之后做的SO2吸附后的6*6*1的掺杂石墨烯。我做的步骤：1.优化Ni掺杂的石墨烯.
2.优化SO2分子。
3.优化SO2吸附Ni掺杂石墨烯的模型。
用的参数就是我之前的。计算的吸附能不到1eV，不知道哪有问题？

作者
Author: 喵星大佬 时间: 2021-5-15 18:54

hhqwer2l 发表于 2021-5-15 16:24
二氧化硫

我眼瞎了

作者
Author: 卡开发发 时间: 2021-5-16 00:29

hhqwer2l 发表于 2021-5-15 18:37
您好，这是我之后做的SO2吸附后的6*6*1的掺杂石墨烯。我做的步骤：1.优化Ni掺杂的石墨烯.
2.优化SO2分子 ...

这样就暂时很难确定了，有时间可以拿DMol3复现一下文献结果。

作者
Author: lhx-xwzj 时间: 2021-5-18 19:45
文献中有考虑范德华校正吗？可以加范德华校正看看吧

作者
Author: hhqwer2l 时间: 2021-5-25 10:45

lhx-xwzj 发表于 2021-5-18 19:45
文献中有考虑范德华校正吗？可以加范德华校正看看吧

谢谢大佬，我用vasp和DMOL3各算了一遍，结果相差较大，最后还是用DMOL3算出来了。

作者
Author: 卡开发发 时间: 2021-5-25 11:09

hhqwer2l 发表于 2021-5-25 10:45
谢谢大佬，我用vasp和DMOL3各算了一遍，结果相差较大，最后还是用DMOL3算出来了。

按道理也不该有这么大的差异，我觉得应该排查一下结果不同的因素。

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