Greetings,
I want to calculate the adsorption energy of ethanol in a Ni(OH)2 surface using reaxFF in the AMS program. I'm using the equation in which this energy is equal to the energy of the ethanol + surface - energy of ethanol molecule - energy of surface.
As I understand I have to use the total energy for this, but if I'm using 200 ethanol molecules, and not all of them are adsorbed on the surface, Wouldn't the other molecules also contribute to the total energy?
If someone could explain this to me step from step, I would be grateful, articles usually don't mention how they do this.
https://www.scm.com/doc/Tutorials/StructureAndReactivity/Crystals_Surfaces.html
This site gives you all the answers and good luck to you
Indeed that tutorial should point out how to calculate the surface adsorption energy as E(ads) = E(total) - E(surf) - E(mol).
In this case then E(surf) also includes the rest of the system i.e. the ethanols which are not adsorbed. So just single out one or a set of adsorbed molecules. You can also use the region tools to define the 'support' and track adsorption events, by using the AdsorptionSupportRegion.
https://www.scm.com/doc/AMS/Properties.html#bond-orders-molecule-detection
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