Untangling product selectivity on clean low index rutile TiO2 surfaces using first-principles calculations

Computational modeling of metal oxide surfaces provides an important tool to help untangle complex spectroscopy and measured catalytic reactivity. There are many material properties that make rational catalytic design challenging, and computational methods provide a way to evaluate possible structur...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-01, Vol.25 (3), p.2203-2211
Hauptverfasser:	Anum Shahid Malik, Fredin, Lisa A
Format:	Artikel
Sprache:	eng
Schlagworte:	Anatase Density functional theory Electron transfer First principles Hydrogen peroxide Material properties Metal oxides Oxidation Oxygen evolution reactions Reactivity Rutile Selectivity Surface structure Titanium dioxide
Online-Zugang:	Volltext
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