Abstract
Quantum chemical calculations of the electronic structure, charge distribution, bond lengths and angles have been carried out for different species involved in the transformation of methanol along acid-base and redox reaction pathways. Results are compared with the TPD/TPR measurements of methanol interaction with H3+nPVnMo12−nO40 heteropolyacids.
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Serwicka, E.M., Broclawik, E., Bruckman, K. et al. TPD/TPR and quantum chemical study of methanol interaction with H3+n PV n Mo12-n O40 heteropolyacids. Catal Lett 2, 351–360 (1989). https://doi.org/10.1007/BF00768177
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DOI: https://doi.org/10.1007/BF00768177