In my case, I use CASTEP with GGA-PBE and apply the Grimme method for DFT-D correction. My structure is a 2 × 2 × 1 g-C3N4 monolayer. I am conducting calculations on hydrogen storage.
When the structure adsorbs a hydrogen molecule, the adsorption energy is -3.15 eV, which exceeds the range typical for physisorption.
I observed significant deformation of the planarity, with the hydrogen bond measuring 0.755 Å.
Could curvature or dissociative adsorption be responsible for the unreasonable adsorption energy?
Alvin Chen
You have made your question very cryptic, although the answer to it may be simple.
Yuri Mirgorod
Sorry,I didn't express my question clearly enough. What I want to know is how to explain the reason why the adsorption energy is so large.
If I stop using the Grimme correction, can I obtain a reasonable physisorption energy by subtracting the results from those obtained with the correction applied?
Alvin Chen
It will be useful for you to read these articles
Article Efficient photocatalytic hydrogen evolution: a novel multi-m...
Article Hydrogen Adsorption on Carbon Nanotubes with Interaction in ...
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