Add to ORKGThe structure and stability of (CoO)x clusters in siliceous ZSM5 (silicalite) and on SiO2 have been investigated using atomistic simulation techniques. The deconvolution of the energy into distortion and interaction contributions revealed that the improved stability of the supported clusters is due to the energy gained from the cluster-host interaction. (CoO)x clusters in ZSM5 between 4 and 6 Co atoms showed an enhanced stability, while clusters larger than 18 Co atoms were sterically limited inside the zeolite lattice
Amorphous silica is a commonly used catalyst support, yet there are relatively few experimental or c...
AbstracL The understanding of valuable catalytic and a sorptive properties of heterogeneous catalyst...
This paper investigates the suitability of the General Utility Lattice Program (GULP) for studying a...
1074-1076Semi-empirical MNDO molecular orbital calculations have been performed on the cluster model...
Extraframework alumina in zeolites is considered by some authors to play a crucial role in the estab...
The use of bare cluster models to understand the nature of zeolite-substrate interactions may be imp...
Static atomistic simulation techniques have been employed to identify the low-energy configurations ...
The structure of the local Co(II) six-ring oxygen environment in zeolite A and the corresponding lig...
Abstract. The structure and the stability of clusters on surfaces are simulated by using the constan...
Molecular dynamics simulations of silicalite, with and without sorbed methane molecules, at differen...
Traditionally compounds in crystal chemistry are described in terms of their composition and geometr...
The remarkable ability of Al-containing CHA zeolite to trap and stabilize noble single-metal atoms a...
A comparison of force field calculations on extended systems and ab initio quantum chemical calculat...
Extraframework cations define the chemical versatility of zeolite catalysts. Addressing their struct...
Low energy configurations of CuI and CuII species in the ZSM-5 zeolite, probed by energy minimisatio...
Amorphous silica is a commonly used catalyst support, yet there are relatively few experimental or c...
AbstracL The understanding of valuable catalytic and a sorptive properties of heterogeneous catalyst...
This paper investigates the suitability of the General Utility Lattice Program (GULP) for studying a...
1074-1076Semi-empirical MNDO molecular orbital calculations have been performed on the cluster model...
Extraframework alumina in zeolites is considered by some authors to play a crucial role in the estab...
The use of bare cluster models to understand the nature of zeolite-substrate interactions may be imp...
Static atomistic simulation techniques have been employed to identify the low-energy configurations ...
The structure of the local Co(II) six-ring oxygen environment in zeolite A and the corresponding lig...
Abstract. The structure and the stability of clusters on surfaces are simulated by using the constan...
Molecular dynamics simulations of silicalite, with and without sorbed methane molecules, at differen...
Traditionally compounds in crystal chemistry are described in terms of their composition and geometr...
The remarkable ability of Al-containing CHA zeolite to trap and stabilize noble single-metal atoms a...
A comparison of force field calculations on extended systems and ab initio quantum chemical calculat...
Extraframework cations define the chemical versatility of zeolite catalysts. Addressing their struct...
Low energy configurations of CuI and CuII species in the ZSM-5 zeolite, probed by energy minimisatio...
Amorphous silica is a commonly used catalyst support, yet there are relatively few experimental or c...
AbstracL The understanding of valuable catalytic and a sorptive properties of heterogeneous catalyst...
This paper investigates the suitability of the General Utility Lattice Program (GULP) for studying a...