Dealumination of the H-BEA Zeolite via the SN2 Mechanism: A Theoretical Investigation

Confinement effects and acid strength in zeolites

(2021) Emanuele Grifoni et al.   Nature Communications

Water: A promoter of ammonia selective catalytic reduction over copper-exchanged LTA zeolites

(2021) Yang Liu et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts

(2020) Céline Chizallet   ACS Catalysis

Hierarchically Structured Zeolites: From Design to Application

(2020) Li-Hua Chen et al.   CHEMICAL REVIEWS

Identifying Free Energy Landscapes of Proton-Transfer Processes between Brønsted Acid Sites and Water Clusters Inside the Zeolite Pores

(2020) Peng Liu et al.   Journal of Physical Chemistry C

Cooperative Role of Water Molecules during the Initial Stage of Water-Induced Zeolite Dealumination

(2019) Katarina Stanciakova et al.   ACS Catalysis

Understanding Dealumination Mechanisms in Protonic and Cationic Zeolites

(2019) Jifeng Sun et al.   Journal of Physical Chemistry C

Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles

(2018) Lichen Liu et al.   CHEMICAL REVIEWS

A first-principles evaluation of the stability, accessibility, and strength of Brønsted acid sites in zeolites

(2017) Dong Zhai et al.   JOURNAL OF CATALYSIS

Visualizing Dealumination of a Single Zeolite Domain in a Real-Life Catalytic Cracking Particle

(2016) Sam Kalirai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dealumination mechanisms of zeolites and extra-framework aluminum confinement

(2016) Marius-Christian Silaghi et al.   JOURNAL OF CATALYSIS

Correlating Synthetic Methods, Morphology, Atomic-Level Structure, and Catalytic Activity of Sn-β Catalysts

(2016) Patrick Wolf et al.   ACS Catalysis

Fluid catalytic cracking: recent developments on the grand old lady of zeolite catalysis

(2015) E. T. C. Vogt et al.   CHEMICAL SOCIETY REVIEWS

Desilication of SAPO-34: Reaction Mechanisms from Periodic DFT Calculations

(2015) Torstein Fjermestad et al.   Journal of Physical Chemistry C

Dissolution and Absorption: A Molecular Mechanism of Mesopore Formation in Alkaline Treatment of Zeolite

(2014) Dong Zhai et al.   CHEMISTRY OF MATERIALS

Regioselectivity of Al–O Bond Hydrolysis during Zeolites Dealumination Unified by Brønsted–Evans–Polanyi Relationship

(2014) Marius-Christian Silaghi et al.   ACS Catalysis

Mechanistic Comparison of the Dealumination in SSZ-13 and the Desilication in SAPO-34

(2013) Torstein Fjermestad et al.   Journal of Physical Chemistry C

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations

(2011) Sami Malola et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Insights into the Dealumination of Zeolite HY Revealed by Sensitivity-Enhanced 27Al DQ-MAS NMR Spectroscopy at High Field

(2010) Zhiwu Yu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Isobutane alkylation with solid catalysts based on beta zeolite

(2010) B.O. Dalla Costa et al.   APPLIED CATALYSIS A-GENERAL

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

In Situ XAS and XRPD Parametric Rietveld Refinement To Understand Dealumination of Y Zeolite Catalyst

(2009) Giovanni Agostini et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS