Molecular views on mechanisms of Brønsted acid-catalyzed reactions in zeolites

C Chizallet, C Bouchy, K Larmier… - Chemical …, 2023 - ACS Publications
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 …

[HTML][HTML] Surface organometallic and coordination chemistry toward single-site heterogeneous catalysts: strategies, methods, structures, and activities

C Coperet, A Comas-Vives, MP Conley… - Chemical …, 2016 - ACS Publications
The chemical industry relies on catalytic processes, which involve mainly heterogeneous
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 …

Propane Dehydrogenation on Ga2O3-Based Catalysts: Contrasting Performance with Coordination Environment and Acidity of Surface Sites

P Castro-Fernández, D Mance, C Liu, IB Moroz… - ACS …, 2021 - ACS Publications
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 …

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 …

Beyond ordered materials: understanding catalytic sites on amorphous solids

BR Goldsmith, B Peters, JK Johnson, BC Gates… - ACS …, 2017 - ACS Publications
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 …

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 …

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 …

Atomic description of the interface between silica and alumina in aluminosilicates through dynamic nuclear polarization surface-enhanced NMR spectroscopy and first …

M Valla, AJ Rossini, M Caillot, C Chizallet… - Journal of the …, 2015 - ACS Publications
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 …

Acidity characterization of amorphous silica–alumina

EJM Hensen, DG Poduval, V Degirmenci… - The Journal of …, 2012 - ACS Publications
Surface characterization of amorphous silica–alumina (ASA) by COads IR, pyridineads IR,
alkylamine temperature-programmed desorption (TPD), Cs+ and Cu (EDA) 22+ exchange …