Catalysis and surface organometallic chemistry: a view from theory and simulations

P Sautet, F Delbecq - Chemical reviews, 2010 - ACS Publications
The development of new catalysts is a key objective for a cleaner and sustainable chemistry.
Two important families of catalysts coexist nowadays. Metal complexes with ligands offer a …

Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory

A Walsh, CRA Catlow - Journal of Materials Chemistry, 2010 - pubs.rsc.org
Indium sesquioxide is a transparent conducting oxide material widely used in photovoltaic
and solid-state lighting devices. We report a study of the surface properties of the …

Oxygen vacancy levels and electron transport in Al2O3

D Liu, SJ Clark, J Robertson - Applied physics letters, 2010 - pubs.aip.org
The energy levels of the oxygen vacancy in α-and θ-Al 2 O 3 were calculated using the
screened exchange hybrid functional, and explain the electron hopping and trapping levels …

Modulation of catalyst particle structure upon support hydroxylation: Ab initio insights into Pd13 and Pt13/γ-Al2O3

CH Hu, C Chizallet, C Mager-Maury, M Corral-Valero… - Journal of …, 2010 - Elsevier
An atomic picture of highly dispersed palladium and platinum catalysts supported on gamma-
alumina is provided. Understanding the structure–reactivity relationship in the field of …

NO and NO2 Adsorption on Al2O3 and Ga Modified Al2O3 Surfaces: A Density Functional Theory Study

Z Liu, L Ma, ASM Junaid - The Journal of Physical Chemistry C, 2010 - ACS Publications
Al2O3 and its supported metal catalysts are widely used in deNO x catalysis, but the true
nature of the catalytic sites and the structure− activity relationships are still unclear. By a set …

Impact of forming and modification with phosphoric acid on the acid sites of HZSM-5

N Xue, R Olindo, JA Lercher - The Journal of Physical Chemistry …, 2010 - ACS Publications
The individual and combined effect of phosphoric acid modification, the addition of an
alumina-based binder, and steaming on the acid− base and catalytic properties of HZSM-5 …

Synthesis, characterization, and activity in transesterification of mesoporous Mg–Al mixed-metal oxides

J Tantirungrotechai, P Chotmongkolsap… - Microporous and …, 2010 - Elsevier
In this work, a series of Mg–Al mixed-metal oxides with Mg/Al ratios of 0.125–8 were
synthesized via a sol–gel method using cetyltrimethylammonium bromide as a template. All …

Controlled interactions between anhydrous keggin-type heteropolyacids and silica support: Preparation and characterization of well-defined silica-supported …

E Grinenval, X Rozanska, A Baudouin… - The Journal of …, 2010 - ACS Publications
Anhydrous Keggin-type phosphorus heteropolyacids were deposited on partially
dehydroxylated silica by using the surface organometallic chemistry (SOMC) strategy. The …

XPS and IR spectral studies on the structure of phosphate and sulphate modified titania–a combined DFT and experimental study

K Raj, R Shanmugam, R Mahalakshmi, B Viswanathan - 2010 - nopr.niscpr.res.in
The structures of phosphated titania and sulphated titania are studied with a combined
approach using DFT/B3LYP/Lanl2DZ and experimental studies such as XRD, XPS, and …

Effect of Humidity on the Interaction of Dimethyl Methylphosphonate (DMMP) Vapor with SiO2 and Al2O3 Surfaces, Studied Using Infrared Attenuated Total …

VM Bermudez - Langmuir, 2010 - ACS Publications
Infrared attenuated total reflection spectroscopy has been used to study the interaction of
DMMP vapor with SiO2, Al2O3, and AlO (OH) vs relative humidity (RH) and DMMP partial …