Origin of the Large N 1s Binding Energy in X-ray Photoelectron Spectra of Calcined Carbonaceous Materials

摘要: Theoretical models and ab initio Hartree− Fock wave functions are used to investigate the N 1s core level binding energies of N-containing calcined carbonaceous materials. Comparison of calculated and experimental values for a series of test molecules reveals that the N 1s core level shift from one compound to another is mainly originated by initial state effects. This permits a systematic study of different situations and allows establishment that three different types of nonoxidized N atoms can be present in these materials. These are …