Investigation of the adsorption in zeolites at zero filling

Киселев, А. В.

doi:10.1351/pac198052092161

Cited by 10 publications

(12 citation statements)

References 19 publications

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“…At sufficiently low pressure adsorption is governed by Henry's law [96] q = Kp (23) where q is the amount of substance per unit volume in the adsorbed phase and p the pressure. Henry's constant K can be written as [97] K = BI aRT (24) where B is the number of cavities in which adsorption can take place per unit mass of zeolite. The quantity "a" equals 1 for a monoatomic gas, 4π for a linear molecule and 8π 2 for a non linear molecule.…”

Section: Inorganic Chemistry: Zeolitesmentioning

confidence: 99%

Chemical Reactivity as Described by Quantum Chemical Methods

Geerlings¹,

Proft²

2002

IJMS

159

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Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it". An overview is given of the most important reactivity descriptors and the principles they are couched in. Examples are given on the evolution of the structure-property-wave function triangle which can be considered as the central paradigm of molecular quantum chemistry to (for many purposes) a structure-property-density triangle. Both kinetic as well as thermodynamic aspects can be included when further linking reactivity to the property vertex. In the field of organic chemistry, the ab initio calculation of functional group properties and their use in studies on acidity and basicity is discussed together with the use of DFT descriptors to study the kinetics of SN2 reactions and the regioselectivity in Diels Alder reactions. Similarity in reactivity is illustrated via a study on peptide isosteres. In the field of inorganic chemistry non empirical studies of adsorption of small molecules in zeolite cages are discussed providing Henry constants and separation constants, the latter in remarkable good agreement with experiments. Possible refinements in a conceptual DFT context are presented. Finally an example from biochemistry is discussed : the influence of point mutations on the catalytic activity of subtilisin

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Section: Inorganic Chemistry: Zeolitesmentioning

confidence: 99%

Chemical Reactivity as Described by Quantum Chemical Methods

Geerlings¹,

Proft²

2002

IJMS

159

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“…IR frequency and intensity shifts). [4][5][6] The calculation of the adsorption behaviour and the thermodynamic quantities associated with it (Henry constant, separation constant, heat of adsorption) was up to now, essentially due to computational reasons, performed using model interaction potentials [7][8][9] and various models involving adjustable parameters. 10,11 In this contribution we report the, as far as we know, first ab initio calculations of Henry constants, separation constants and heats of adsorption.…”

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confidence: 99%

Non-empirical quantum chemical calculation of Henry and separation constants and heats of adsorption for diatomic gases in faujasite

Peirs¹,

Proft²,

Baron³

et al. 1997

Chem. Commun.

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“…Calculation of overall interaction potential Ф(r) for the system Н 2 e AlPO makes it possible to calculate the Henry constant for adsorption at 77 K normalized to the micropore volume by summation of the adsorption contributions in elementary unites of the micropore volume according to the following expression [27]:…”

Section: Resultsmentioning

confidence: 99%