Density functional theory (DFT)-based screening of the adsorption energy of single transition metal atoms over TiO 2 -anatase (101) indicated a clear trend in the metal adsorption behavior, where binding energies of the metal adatoms were found to be strongest for the early transition metal atoms, and were found to correlate well with AM–O dissociation energy.
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Metal-support interactions in metal oxide-supported atomic, cluster, and nanoparticle catalysis.
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