Nanostructured oxides in chemistry: characterization and properties
M Fernandez-Garcia, A Martinez-Arias… - Chemical …, 2004 - ACS Publications
Metal oxides play a very important role in many areas of chemistry, physics, and materials
science. 1-5 The metal elements are able to form a large diversity of oxide compounds. 6 …
science. 1-5 The metal elements are able to form a large diversity of oxide compounds. 6 …
Carbon monoxide MgO from dispersed solids to single crystals: a review and new advances
In this review we describe 30 years of research on the surface properties of magnesium
oxide, considered as the model prototype oxide of cubic structure. The surface properties of …
oxide, considered as the model prototype oxide of cubic structure. The surface properties of …
Metal-specific reactivity in single-atom catalysts: CO oxidation on 4d and 5d transition metals atomically dispersed on MgO
Understanding and tuning the catalytic properties of metals atomically dispersed on oxides
are major step**-stones toward a rational development of single-atom catalysts (SACs) …
are major step**-stones toward a rational development of single-atom catalysts (SACs) …
[PDF][PDF] Metal oxide nanoparticles
M Fernández-Garcia, JA Rodgriguez - 2007 - scholar.archive.org
This chapter covers the fundamental science, synthesis, characterization, physicochemical
properties and applications of oxide nanomaterials. Explains fundamental aspects that …
properties and applications of oxide nanomaterials. Explains fundamental aspects that …
A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules
We have performed a comparative study of the acid–base characteristics of the surfaces of
anatase TiO 2 and tetragonal ZrO 2. To this end we performed DFT+ U calculations on CO …
anatase TiO 2 and tetragonal ZrO 2. To this end we performed DFT+ U calculations on CO …
Revisiting acido-basicity of the MgO surface by periodic density functional theory calculations: role of surface topology and ion coordination on water dissociation
C Chizallet, G Costentin, M Che… - The Journal of …, 2006 - ACS Publications
Low-coordinated (LC) ions at the MgO surface (noted Mg2+ LC and O2-LC with L= 1− 5),
located on monatomic and diatomic steps, corners, step divacancies, and kinks, have been …
located on monatomic and diatomic steps, corners, step divacancies, and kinks, have been …
Strong and weak adsorption of CO on CeO2 surfaces from first principles calculations
The adsorption of CO on (111),(110) surfaces of ceria (CeO2) was studied using projector-
augmented wave (PAW) method based density-functional theory within generalized gradient …
augmented wave (PAW) method based density-functional theory within generalized gradient …
Structure sensitivity of the oxidative activation of methane over MgO model catalysts: II. Nature of active sites and reaction mechanism
A series of pure, nanostructured magnesium oxides prepared by different synthesis
techniques that show different initial, but similar steady-state activity in the oxidative coupling …
techniques that show different initial, but similar steady-state activity in the oxidative coupling …
Nature of Sintering‐Resistant, Single‐Atom Ru Species Dispersed on Zirconia‐Based Catalysts: A DFT and FTIR Study of CO Adsorption
Recent studies on the upgrade of cellulosic biomass to renewable chemicals and fuels
based on Ru/ZrO2 catalysts have shown that the catalyst contains atomically dispersed …
based on Ru/ZrO2 catalysts have shown that the catalyst contains atomically dispersed …
Including charge penetration effects in molecular modeling
B Wang, DG Truhlar - Journal of chemical theory and computation, 2010 - ACS Publications
Electrostatic effects are often the dominant component of intermolecular interactions, but
they are often modeled without accounting for charge penetration effects due to the finite …
they are often modeled without accounting for charge penetration effects due to the finite …