How to calculate the adsorption of atom or molecule on the metal surface using material studio??

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Wang Jinkai

1. build a Al surface and calculation its energy, E_clean

2. add a adsorbent on Al surface and calculation its energy, E_adsorption

3. remove the Al surface in step and calculation its energy, E_adsorbent

Adsorption energy of adsorbent on al surface = E_adsorption - E_clean - E_adsorbent

Muhammad Usman Rana

Wang Jinkai Thanks a lot for your detailed response.

Taiful Islam

You can use Burai to calculate adsorption energy. It's easy to use and easy to build slab on burai.