I already built a copper surface using BURAI and I used an SCF calculation to find the total energy of this surface. Now, what is the next step to finding the adsorption energy of one H2 molecule on this surface?

  • $\begingroup$ +1 and welcome to our new community! We hope to see much more of you in the future!!! Thank you for contributing your question here. $\endgroup$ Commented Oct 31, 2022 at 20:40
  • $\begingroup$ Take a look at the discussion here. $\endgroup$
    – Camps
    Commented Oct 31, 2022 at 20:54

1 Answer 1


Step 1

Calculate energy of copper slab with hydrogen molecule on slab: $E(Cu+H_2) $

Step 2

Calculate energy of copper slab: $E(Cu) $

Step 3

Calculate energy of hydrogen molecule: $E(H_2) $

$E^{ad}(H_2)$ = $E(Cu+H_2)$ - $E(Cu)$-$E(H_2)$

Hydrogen adsoption on copper surface will vary with different binding sites such as hollow/Bridge site and with different crystallography orientation (For example $E(100)\neq E(110)$).

  • $\begingroup$ Sir, thank you so much. Let me know if I understood. After I know the total energy for surface copper using the SCF calculation, do I need to make the same procedure for H2 molecule? I mean, do I need to know the total energy for H2 using the SCF calculate $\endgroup$ Commented Nov 8, 2022 at 22:56
  • $\begingroup$ Yes, you need three calculation 1) copper surface with H2 2) copper surface without H2 and 3) H2 only . You need to perform atomic relaxation, as well as surface atoms, will move. For the hydrogen molecule, create a large box (10 Ang), put the H2 molecule, and calculate minimum energy of that molecule (allow atoms to move). $\endgroup$ Commented Nov 9, 2022 at 4:44
  • $\begingroup$ Thanks for the advice. $\endgroup$ Commented Nov 9, 2022 at 12:31
  • $\begingroup$ Sir, where can I find files for H2 molecules For solids, I am using AMCSD and put in BURAI, but where can I find molecules files? $\endgroup$ Commented Nov 11, 2022 at 3:31
  • $\begingroup$ Use a separate question in forum $\endgroup$ Commented Nov 11, 2022 at 3:37

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