Description: Tables of cartesian coordinates optimized at MP2 level and the total energies computed at CCSD(T) level of all species mentioned in the text and influence of basis sets Table S-I. Selected geometrical parameters a for structures 1-10 calculated with different theoretical methods Structure Geometrical parameters b HF MP2 BP86 B3LYP

The electrostatic potential (EP) and electric field (EF) are calculated in the TON and CHA zeolites using periodic hybrid B3LYP, PBE, and PW91 functionals considering eight basis sets. Relative root mean square differences between the EP or EF values estimated between the different basis sets are evaluated in several domains available for adsorbate molecules in both zeolites. The EP is interpre...

Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, which second-order perturbation (MP2) diverges in thermodynamic limit. However, due to high cost poor convergence CCSD respect basis size, applying periodic systems often leads large set errors. In common "composite" method, MP2 used recover ...

This sixty-eighth volume of IARC Monographs considers certain forms of crystalIine and amorphous silica, some silicates (palygorskite, also called attapulgite; sepiolite; wollastonite; and some natura1 and synthetic zeolites, exc1uding erionite), coa1 dust and para-aramid fibrils. Some of these agents are fibrous in nature (palygorskite, sepiolite, wollastonite and sorne natural zeolites, as we...

Serial femtosecond crystallography (SFX) is capable of collecting three-dimensional single-crystal diffraction data using polycrystalline samples. This may dramatically enhance the power of X-ray powder diffraction. In this paper a test has been performed using simulated diffraction patterns. The test sample is a mixture of two zeolites with crystal grain sizes from 100 to 300 nm. X-ray diffrac...

1. Introduction Diffusion is important in many technological processes, particularly those that utilize nanoporous materials like zeolites for adsorptive separations and catalysis, where mass transfer is often the rate-limiting step. For understanding and predicting such processes knowledge of the adsorption and diffusion behaviour of molecular mixtures is essential. It is known, that branched ...

Zeolites are the best known microporous molecular sieves and adsorbe molecules below a particular size in their pore structures. Therefore they are considered as heterogenous catalysts and sorbents [1]. The catalytic properties of zeolites can be understood by investigating the adsorption characteristics of reactions on their surfaces [2, 3]. During the past years the adsorption of some compoun...

Micro/mesoporous zeolitic composites (MZCs) represent an important class of hierarchical zeolitic materials that have attracted increasing attention in recent years. By introducing an additional mesoporous phase interconnected with the microporosity of zeolites, a hierarchical porous system of MZCs is formed which facilitates molecular transport while preserving the intrinsic catalytic properti...

Faujasite (X, Y, and USY) zeolites represent one of the most widely-applied and abundant catalysts and sorbents in the chemical industry. In the last 5 years substantial progress was made in the synthesis, characterisation, and catalytic exploitation of hierarchically-structured variants of these zeolites. Hererin, we provide an overview of these contributions, highlighting the main advancement...