title: Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory.
abstract: In this review we address recent efforts from experimental and theoretical side to study MoVO-type mixed metal oxides (MMOs) and their properties. We illustrate how structures of MMOs have been evaluated using a large variety of experimental techniques, such as electron microscopy, neutron diffraction, and X-ray diffraction. Furthermore, we discuss the current view on structure-catalysis correlations, derived from recent experiments. In a second part, we examine useful tools of theoretical chemistry for exploring MoVO-type systems. We discuss the need for using hybrid DFT methods and we analyze how, in the context of MMOs studies, semi-local DFT approximations can encounter problems due to a notable self-interaction error when describing oxidic species and reactions on them. In addition, we discuss various aspects of the model that are important when attempting to map complex MMO systems.
authors.affiliation: Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching, Germany. roesch@mytum.de.
authors.forename: Cheng-Chau
authors.initials: CC
authors.lastname: Chiu
authors.forename: Thomas
authors.initials: T
authors.lastname: Vogt
authors.forename: Lili
authors.initials: L
authors.lastname: Zhao
authors.forename: Alexander
authors.initials: A
authors.lastname: Genest
authors.forename: Notker
authors.initials: N
authors.lastname: Rösch