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Molecular views on mechanisms of brønsted acid-catalyzed reactions in zeolites
The Brønsted acidity of proton-exchanged zeolites has historically led to the most impactful
applications of these materials in heterogeneous catalysis, mainly in the fields of …
applications of these materials in heterogeneous catalysis, mainly in the fields of …
[HTML][HTML] Surface organometallic and coordination chemistry toward single-site heterogeneous catalysts: strategies, methods, structures, and activities
The chemical industry relies on catalytic processes, which involve mainly heterogeneous
catalysts because they offer many advantages over their homogeneous counterparts such …
catalysts because they offer many advantages over their homogeneous counterparts such …
Identification and characterization of surface hydroxyl groups by infrared spectroscopy
K Hadjiivanov - Advances in Catalysis, 2014 - Elsevier
Surface hydroxyl groups are active centers in many catalytic reactions and can play an
important role during catalyst preparation. In this chapter, the application of infrared …
important role during catalyst preparation. In this chapter, the application of infrared …
Applications of light olefin oligomerization to the production of fuels and chemicals
CP Nicholas - Applied Catalysis A: General, 2017 - Elsevier
The oligomerization of the light olefins ethene, propene, and butenes into fuels and
chemicals has been investigated and commercially practiced for many years. While the area …
chemicals has been investigated and commercially practiced for many years. While the area …
Beyond ordered materials: understanding catalytic sites on amorphous solids
Amorphous materials are widely used as components of solid catalysts and have been the
subject of much applied research. In some instances, their catalytic performance is …
subject of much applied research. In some instances, their catalytic performance is …
Propane Dehydrogenation on Ga2O3-Based Catalysts: Contrasting Performance with Coordination Environment and Acidity of Surface Sites
α-Ga2O3, β-Ga2O3, and γ-Ga2O3 as well as the silica-supported catalysts γ-Ga2O3/SiO2, β-
Ga2O3/SiO2, and Ga (NO3) 3-derived Ga/SiO2 were prepared, characterized, and …
Ga2O3/SiO2, and Ga (NO3) 3-derived Ga/SiO2 were prepared, characterized, and …
Accelerating VASP electronic structure calculations using graphic processing units
M Hacene, A Anciaux‐Sedrakian… - Journal of …, 2012 - Wiley Online Library
We present a way to improve the performance of the electronic structure Vienna Ab initio
Simulation Package (VASP) program. We show that high‐performance computers equipped …
Simulation Package (VASP) program. We show that high‐performance computers equipped …
Amorphous SiO 2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures
A Comas-Vives - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
In this contribution, realistic amorphous SiO2 models of 2.1× 2.1 nm with silanol densities
ranging 1.1–7.2 OH per nm2 are obtained by means of ab initio calculations via the …
ranging 1.1–7.2 OH per nm2 are obtained by means of ab initio calculations via the …
Atomic description of the interface between silica and alumina in aluminosilicates through dynamic nuclear polarization surface-enhanced NMR spectroscopy and first …
Despite the widespread use of amorphous aluminosilicates (ASA) in various industrial
catalysts, the nature of the interface between silica and alumina and the atomic structure of …
catalysts, the nature of the interface between silica and alumina and the atomic structure of …
Brønsted acid sites based on penta-coordinated aluminum species
Zeolites and amorphous silica-alumina (ASA), which both provide Brønsted acid sites
(BASs), are the most extensively used solid acid catalysts in the chemical industry. It is …
(BASs), are the most extensively used solid acid catalysts in the chemical industry. It is …