Water is ubiquitous in zeolite catalysis, and electronic structure calculations play a crucial role in arriving at an atomistic understanding of water-zeolite interactions. However, a critical evaluation of the performance of different electronic structure methods in describing the interactions between water and zeolites is still missing. Here, we model the adsorption of one water molecule in all-silica chabazite (CHA) and of one and two water molecules in the acidic zeolite SSZ-13 using different electronic structure methods, which include 11 density functional theory (DFT)-based methods and two post Hartree-Fock (HF) methods, namely, the random phase approximation (RPA) and second-order Møller-Plesset (MP2) perturbation theory. We find th...
Water plays a pivotal role in numerous chemical processes, especially in the production of fuels and...
The interactions of water with H-ZSM-5, Cu-ZSM-5, and Co-ZSM-5 have been investigated by density fun...
Zeolites are crystalline microporous solids composed of corner-sharing, tetrahedrally- coordinated s...
Water is ubiquitous in zeolite catalysis, and electronic structure calculations play a crucial role ...
Water is ubiquitous in zeolite catalysis, and electronic structure calculations play a crucial role ...
Water is ubiquitous in zeolite catalysis, and electronic structure calculations play a crucial role ...
We have performed high-level ab initio calculations using Hartree-Fock (HF) theory, Moller-Plesset p...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
It has been established that adsorption energies obtained from dispersion-corrected density function...
Title: Mechanistic Insights into Reactive Zeolite-Water Interactions Author: Tereza Benešová Departm...
Density functional calculations were carried out on a series of metal-exchanged and H-form ZSM-5 zeo...
Water plays a pivotal role in numerous chemical processes, especially in the production of fuels and...
The interactions of water with H-ZSM-5, Cu-ZSM-5, and Co-ZSM-5 have been investigated by density fun...
Zeolites are crystalline microporous solids composed of corner-sharing, tetrahedrally- coordinated s...
Water is ubiquitous in zeolite catalysis, and electronic structure calculations play a crucial role ...
Water is ubiquitous in zeolite catalysis, and electronic structure calculations play a crucial role ...
Water is ubiquitous in zeolite catalysis, and electronic structure calculations play a crucial role ...
We have performed high-level ab initio calculations using Hartree-Fock (HF) theory, Moller-Plesset p...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
International audienceThe very wide range of applications of LTA zeolites, including the storage of ...
It has been established that adsorption energies obtained from dispersion-corrected density function...
Title: Mechanistic Insights into Reactive Zeolite-Water Interactions Author: Tereza Benešová Departm...
Density functional calculations were carried out on a series of metal-exchanged and H-form ZSM-5 zeo...
Water plays a pivotal role in numerous chemical processes, especially in the production of fuels and...
The interactions of water with H-ZSM-5, Cu-ZSM-5, and Co-ZSM-5 have been investigated by density fun...
Zeolites are crystalline microporous solids composed of corner-sharing, tetrahedrally- coordinated s...