adsorption-energy

Adsorption energy is calculated as E_ads = E(slab+adsorbate) - E(slab) - E(adsorbate_gas), combining three separate DFT geometry optimizations for the combined system, clean slab, and isolated gas-phase molecule.

Compare adsorption strengths by computing E_ads for each specific surface site (top, bridge, hollow) using identical computational settings across all branches, ensuring the energy differences reflect true binding site preferences.

Three calculations are required because accurate adsorption energy demands subtracting the clean slab and isolated adsorbate gas-phase reference energies from the combined slab+adsorbate system, all under consistent computational parameters.

Yes, the adsorption energy workflow supports applying zero-point energy or Gibbs corrections to the standard three-branch calculation, allowing you to obtain thermodynamically corrected adsorption energies beyond static DFT total energies.

The workflow enforces identical computational settings—such as ENCUT, EDIFF, and k-points—across the slab, slab+adsorbate, and gas branches, using gamma-only k-points for the isolated gas molecule to ensure meaningful energy comparisons.

Yes, the workflow requires gamma-only k-points for the isolated gas-phase adsorbate calculation while maintaining standard k-point meshes for the slab calculations, ensuring consistent and accurate reference energy subtraction.