Location of perdeuterated benzene sorbed at low pore-filling in a H·MFI material: A neutron powder diffraction study

• Published in: Materials research bulletin Vol. 28; no. 8; pp. 767 - 774
• Main Authors: Sacerdote-peronnet, M., Mentzen, B.F.
• Format: Journal Article
• Language: English
• Published: London Elsevier Ltd 01.08.1993; Amsterdam Elsevier Science
• Subjects: 360602 - Other Materials- Structure & Phase Studies; 360606 - Other Materials- Physical Properties- (1992-); 665100 - Nuclear Techniques in Condensed Matter Physics - (1992-); ADSORPTION; AMBIENT TEMPERATURE; AROMATICS; BENZENE; COHERENT SCATTERING; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Condensed matter: structure, mechanical and thermal properties; CRYSTAL STRUCTURE; DIFFRACTION; DIFFUSION; Exact sciences and technology; HYDROCARBONS; Inorganic compounds; INORGANIC ION EXCHANGERS; ION EXCHANGE MATERIALS; MATERIALS; MATERIALS SCIENCE; MINERALS; NEUTRON DIFFRACTION; ORGANIC COMPOUNDS; Physics; Salts; SCATTERING; SILICATE MINERALS; SORPTION; SORPTIVE PROPERTIES; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; SURFACE PROPERTIES; ZEOLITES; sorbate complexes; benzene; zeolites; Deuterium; Neutron diffraction; Adsorption site; Aluminosilicates; Isotopic species; Zeolite; Experimental study; Molecular sieve; Orientation disorder; Molecular orientation; Benzene; Hydrogen Ions; Ion exchange; Organic compounds; Crystalline structure
• ISSN: 0025-5408; 1873-4227
• DOI: 10.1016/0025-5408(93)90017-8

A synthetic H·MFI material presenting the H 1.30Al 1.30Si 94.70O 192 framework composition and containing 2.2C 6D 6 molecules sorbed at low pore-filling has been studied at room temperature by neutron powder diffraction (ILL, Grenoble, D2B diffractometer, λ = 2.4 A ̊ ). The experimental profile was analysed by combining profile-fitting structure refinements (Rietveld method with geometric restraints), interpretation of difference-Fourier maps and energy-minimization calculations using the atom-atom potential method (Buckingham model). At low pore-filling (<4 molecules/unit-cell), the deuterobenzene species are localized and disordered at the channel-intersections. This statistical orientational disorder can be modelled by considering two limiting orientations of the benzene molecules.