Questions tagged [adsorption]

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

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6
votes
1answer
64 views

How to estimate adsorption energy of Li atom on graphene?

I would like to reproduce the data of adsorption energies published in paper. For example, they say the adsorption energy for Li atom on graphene is -1.19 eV (estimated by GGA-PBE). I used vasp (5.4) ...
5
votes
1answer
90 views

How can I find the area of an overlayer structure?

What sources would you recommend (or if you could instead explain it to me that would be great). I have never studied crystallography but must do a module on it and in some of the questions we were ...
10
votes
0answers
74 views

Converge number of layers of atoms or number of unit cells for adsorption calculations? [closed]

I'm trying to calculate the adsorption energies of various adsorbates on Fe2O3 surfaces (although, with there being many possible surfaces for Fe2O3 it is quite complex, but that's for another time...)...
18
votes
2answers
221 views

Semi-infinite surfaces for adsorption: a valid approach?

I'm currently trying to surface reaction of small molecules on metal oxides in VASP. Several papers I've read have approached surface energy calculations in a variety of ways. I first began looking at ...
12
votes
1answer
75 views

What are the steps to prepare a solid-solid interface for adsorption studies in plane-wave DFT?

Please, how may one simulate a solid-solid interface that one can carry out adsorption studies from. I tried using virtual nanolab in Quantum ATK but didn't get a hand of it.
17
votes
1answer
134 views

Fermi level change in surfaces with adsorbed molecules

In a DFT standard calculation of a solid 3D material (i.e. bulk metal), one of the properties that can be obtained is the Fermi level $E_F$. This feature is related with the required work to add an ...