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Matter Modeling

Questions tagged [adsorption]

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For questions about modeling the adsorption, the process of molecules attaching to a solid surface.

34 questions
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3 votes
0 answers
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I am trying to run a vibrational frequency calculation in VASP using IBRION=7 (I tried IBRION 5 as well). The system is a monolayer over the CsPbBr₃ (001) slab. In POSCAR I fixed all atoms of the slab ...
Śārdūla's user avatar
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3 votes
0 answers
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I’m attempting adsorption energy calculations where the isolated molecule and the clean slab are both fully optimized, but when I relax the combined system the molecule consistently either desorbs (...
gbk's user avatar
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5 votes
0 answers
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I have a calculation of studyng the adsorption energy of a organic molecule on $\ce{Cu}$ metal. This $\ce{Cu}$ is a substituted in $\ce{MoS2}$ cluster. Please see the attached figure. I have been ...
GP_QM's user avatar
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2 votes
0 answers
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I wanted to study about the adsorption of a charged monomer on a material with hexagonal unit cell. to mimic charges, i used dipole corrections but the software i use (VASP 6.5.1) said that the ...
Parvathy's user avatar
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3 votes
1 answer
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Pacchioni et al. [1] used a [13s8p/6s3p] basis set for Mg⁺ in early cluster model calculations. The context is embedding, here is the list of primitives for the basis as given in the appendix: ...
padcrann's user avatar
  • 145
4 votes
1 answer
88 views

I'm trying to calculate the adsorption energy of glycine on the PHB (010) surface in the alpha phase, but the calculation hasn't converged. I tried different VASP ...
Irina's user avatar
  • 341
3 votes
1 answer
130 views

I do hydrogen adsorption on 2*2 2D material supercell, I have started by vc-relax of the substrate and find out the total energy. Than, I have fixed the substrat and I have placed the H2 molecule on ...
user10273's user avatar
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5 votes
0 answers
78 views

I have been probing acid sites in metal-organic frameworks (MOFs) by performing the partial Hessian vibrational analysis (PHVA) which provides information about characteristic vibrational modes that ...
plgmattpokora's user avatar
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2 votes
0 answers
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I'm currently working on a CO2 capture project and would love some guidance as I'm not super confident about what I'm doing and am in sore need of some mentorship. I want to test different zeolite ...
John Lezama's user avatar
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2 votes
0 answers
87 views

In DFT based studies on metals for catalysis, the adsorption energy of the adsorbates is explained with the coupling matrix element V between molecular orbitals and metal d-states. Is it obtainable ...
Alukaar's user avatar
  • 343
2 votes
0 answers
57 views

The adsorption energy I am finding is too low (-0.84 eV) compared to the published data (-2.57 eV). I followed the methodology from a published paper (number of layers, vacuum, slab placement, etc). ...
César Catizane's user avatar
  • 191
5 votes
1 answer
142 views

I am using the ACAT code for generating the structures. ...
Rubi Agrawal's user avatar
  • 617
7 votes
1 answer
385 views

I am trying to calculate the adsorption energy of benzoic acid into a PtRu surface, but the energy that I am finding is too high (around 40eV). The reported values are around -2.0eV for this. Also, I ...
César Catizane's user avatar
  • 191
6 votes
1 answer
124 views

I have a poscar that I would like to place oxygen atoms as adsorbates in the subsurface. I have tried with Shaun's acat code but appears is not working for me. The posccar is shown below. ...
Nana Kofi Boakye's user avatar
  • 629
2 votes
1 answer
128 views

Background In this paper by Lee, et al., they are looking at different functionals and dispersion corrections and how they change the predicted value of CO$_2$ chemisorption on an amine-functionalized ...
Adsorptioneer's user avatar
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