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

Abstract

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,...

Recent Advancements in the Preparation and Application of Copper Single-Atom Catalysts

“…TiO 2 exists in three typical crystal phases (rutile, anatase, and brookite) in the natural environment. Rutile is considered as the most stable phase among all three phases, whereas anatase as well as brookite have the ability to undergo irreversible exothermic reaction on the application of thermal treatment and, eventually, lead to the formation of the rutile phase. − The interaction between TiO 2 and adsorbed metal atoms can cause efficient transfer of charge from a single metal atom to the support, trigger the formation of oxygen vacancies as well as Ti 3+ sites on the surface of TiO 2 , and eventually lead to active interfaces …”