I want to calculate the adsorption energy of sulfates on some metal oxide surfaces, and do these jobs by DMol3 through Materials studio.
When it's a sulfate, I assume you are interested in adsorption from a liquid solution towards a surface which is also bathed in the same liquid, right?
Frankly, that is a pretty tough task you chose there because the adsorption energy of "sulfate in vacuum" to "metal oxide in vacuum" which you could calculate in a comparably straightforward manner probably differs substantially due to solvatation differences. For the real scenario, you would probably also require entropies from statistical thermodynamics.
I would recommend you check out theoretical thermochemistry publications on electrochemical electrode processes to see what is state-of-the-art in for the underlying theoretical calculation and then check whether DMol3 actually offers these methods.
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