Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials

F De Angelis, C Di Valentin, S Fantacci… - Chemical …, 2014 - ACS Publications
Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …

Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts

HJ Freund, G Pacchioni - Chemical Society Reviews, 2008 - pubs.rsc.org
Ultrathin oxide films on metals offer new opportunities for the design of supported
nanoclusters with potential use in catalysis. This requires a characterization at the atomistic …

Metal–support interactions in metal/oxide catalysts and oxide–metal interactions in oxide/metal inverse catalysts

Y Li, Y Zhang, K Qian, W Huang - ACS Catalysis, 2022 - ACS Publications
Solid catalysts usually consist of multicomponents, within which interfacial interactions have
been recognized as a key factor affecting structures and catalytic performance. Metal …

2D oxides on metal materials: concepts, status, and perspectives

G Barcaro, A Fortunelli - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
Oxide materials at the two-dimensional limit, in particular in the form of ultrathin films of
oxides (UTOx) grown on metal surfaces, represent promising materials in view of both …

Preparation, characterisation and structure of Ti and Al ultrathin oxide films on metals

QH Wu, A Fortunelli, G Granozzi - International Reviews in Physical …, 2009 - Taylor & Francis
The growth of ultrathin oxide films on metal substrates offers a solution to many of the
experimental difficulties inherent to the studies of surfaces of bulk oxides and provides new …

Ab initio modeling of TiO2 nanosheets

A Vittadini, M Casarin - Theoretical Chemistry Accounts, 2008 - Springer
We present density functional calculations on 1–6 monolayer (ML) thick TiO 2 films peeled
off from the main low-index surfaces of anatase. The structure of the films is optimized both …

Tuning the work function of ultrathin oxide films on metals by adsorption of alkali atoms

U Martinez, L Giordano, G Pacchioni - The Journal of chemical physics, 2008 - pubs.aip.org
We report a theoretical investigation of the adsorption of alkali metal atoms deposited on
ultrathin oxide films. The properties of Li, Na, and K atoms adsorbed on Si O 2∕ Mo (112) …

Role of metal/oxide interfaces in enhancing the local oxide reducibility

P Schlexer, A Ruiz Puigdollers, G Pacchioni - Topics in Catalysis, 2019 - Springer
Oxide reducibility is an important property in catalysis by metal-oxides. The reducibility of an
oxide can be substantially modified when an interface is created between the oxide and a …

Reducibility of ZrO 2/Pt 3 Zr and ZrO 2/Pt 2D films compared to bulk zirconia: a DFT+ U study of oxygen removal and H 2 adsorption

AR Puigdollers, G Pacchioni - Nanoscale, 2017 - pubs.rsc.org
Oxide reducibility is an important property that determines the chemical and physical
behavior of the materials under working conditions. Zirconia is a non-reducible oxide that …

Lepidocrocite-like structure of the TiO 2 monolayer grown on Ag (100)

A Atrei, AM Ferrari, D Szieberth, B Cortigiani… - Physical Chemistry …, 2010 - pubs.rsc.org
Titanium oxide ultrathin films were grown on Ag (100) by evaporation of titanium in an O2
atmosphere. The growth of the oxide films was monitored by means of XPS. The Ti2p XPS …