How to treat HNO*

[kblondal]

Currently HNO* (HN-O_ads in surfacethermoPt library) is represented as a vdW species in the rmg-cat database, but the binding energy is relatively high for a physisorbed species, -1.27 eV. I was wondering if it should be treated differentely, for example by

1. Having a partial charge on N(+) and O(-) so that the whole molecule is neutral (N would have a single bond to the surface).
2. Treating it as a pi-bonded system where bond is an interaction between the electrons in the double bond and the surface.