Proton insertion in polycrystalline WO3 studied with electron spectroscopy and semi-empirical calculations

Proton insertion in polycryst. tungsten oxide has been studied with photoelectron spectroscopy and semi-empirical calcns. The W 4f spectra show growth of W5+ and W4+ oxidn. states as a function of inserted proton content in the crystal lattice. A concomitant growth of bandgap structure displays two sep. peaks. Semi-empirical calcns. using the periodic large unit cell (LUC) method suggest the growth of W4+ states based on the total energy variation with respect to the no. of protons/unit cell. At this stage the general picture of insertion is that of a multiphase system contg. regions of different x values.


Published in:
Advances in Quantum Chemistry, 47, 23-36
Year:
2004
ISSN:
0065-3276
Keywords:
Laboratories:




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