As I can see correctly in the figure 1, the N- and P-doped species significantly differ by the positions of the hydrogen atoms. While on N-doped species, they are directly bound to the Sc atoms, in the P-doped species, they are connected to the carbon atoms. Does this difference justify the simple comparison of the hydrogen absorption energies?
Another aspect are the calculated Raman spectra. I would expect a large difference in the range of 2800 - 3300 cm^-1, due to the C-H stretching vibrations in the hydrated species of the P-doped species.
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Another aspect are the calculated Raman spectra. I would expect a large difference in the range of 2800 - 3300 cm^-1, due to the C-H stretching vibrations in the hydrated species of the P-doped species.