Probing the nature of Lewis acid sites on oxide surfaces with <sup>31</sup>P(CH<sub>3</sub>)<sub>3</sub> NMR: a theoretical analysis
Farahnaz Maleki, Gianfranco Pacchioni
Abstract
P chemical shift and the adsorption energy, while when the full set of data is considered the only correlation found is with the net charge on the TMP molecule, a descriptor of the acid strength of the adsorption site.
Topics & Concepts
AdsorptionChemical shiftOxideAnataseRutileLewis acids and basesChemistryPhysical chemistryStoichiometryTetragonal crystal systemInorganic chemistryComputational chemistryMaterials scienceCatalysisCrystallographyOrganic chemistryCrystal structurePhotocatalysisCatalysis and Oxidation ReactionsMachine Learning in Materials ScienceCatalytic Processes in Materials Science