Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics

The Journal of Chemical Physics
Florian Göltl, J Hafner

Abstract

The structural and energetic properties of purely siliceous, proton-, and Cu- and Co-exchanged chabazite have been studied using periodic density-functional (DFT) calculations with both conventional gradient-corrected exchange-correlation functionals and hybrid functionals mixing exact (i.e., Hartree-Fock) and DFT exchange. Spin-polarized and fixed-moment calculations have been performed to determine the equilibrium and excited spin-configurations of the metal-exchanged chabazites. For the purely siliceous chabazite, hybrid functionals predict a slightly more accurate cell volume and lattice geometry. For isolated Al/Si substitution sites, gradient-corrected functionals predict that the lattice distortion induced by the substitution preserves the local tetrahedral symmetry, whereas hybrid functionals lead to a distorted Al coordination with two short and two long Al-O bonds. Hybrid functionals yield a stronger cation-framework binding that conventional functionals in metal-exchanged zeolites, they favor shorter cation-oxygen bonds and eventually also a higher coordination of the cation. Both types of functionals predict the same spin in the ground-state. The structural optimization of the excited spin-states shows that the form...Continue Reading

References

Jan 1, 1990·Physical Review. a·Y WangS H Vosko
Oct 15, 1986·Physical Review. B, Condensed Matter·M S Hybertsen, S G Louie
Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Apr 15, 1991·Physical Review. B, Condensed Matter·Y Wang, J P Perdew
Nov 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Apr 24, 1995·Physical Review Letters·B Hammer, M Scheffler
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
May 6, 2006·The Journal of Chemical Physics·J PaierJ G Angyán
Dec 1, 2006·Physical Chemistry Chemical Physics : PCCP·Roman BulánekOta Bludský
Dec 21, 2006·The Journal of Chemical Physics·Aliaksandr V KrukauGustavo E Scuseria
Feb 19, 2009·Physical Chemistry Chemical Physics : PCCP·Angeles Pulido, Petr Nachtigall
Apr 13, 2010·Inorganic Chemistry·Pieter J SmeetsRobert A Schoonheydt
Dec 1, 2010·Chemical Communications : Chem Comm·Satu T KorhonenAndrew M Beale
Feb 17, 2011·The Journal of Chemical Physics·Florian Göltl, Jürgen Hafner
Feb 25, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·W TangG Henkelman

❮ Previous
Next ❯

Citations

Apr 14, 2016·Journal of the American Chemical Society·Christopher PaolucciWilliam F Schneider
Apr 6, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Siwar ChibaniMichael Badawi
Sep 24, 2014·Physical Chemistry Chemical Physics : PCCP·Kinga Góra-MarekEwa Broclawik
Jan 14, 2016·Physical Chemistry Chemical Physics : PCCP·Adam StępniewskiEwa Broclawik
Jul 29, 2017·Physical Chemistry Chemical Physics : PCCP·A A RybakovD P Vercauteren
May 16, 2015·Chemical Society Reviews·Veronique Van SpeybroeckC Richard A Catlow
Jan 5, 2019·Physical Chemistry Chemical Physics : PCCP·Linxia WangWeichao Wang
Aug 15, 2019·Physical Chemistry Chemical Physics : PCCP·Florian GöltlIve Hermans
Dec 8, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Douglas W CrandellMu-Hyun Baik
Mar 10, 2021·Journal of Materials Chemistry. A, Materials for Energy and Sustainability·Jeroen Van der MynsbruggeAlexis T Bell
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Gabriela JajkoWitold Piskorz
Dec 23, 2020·Chemical Reviews·Benjamin W J ChenManos Mavrikakis

❮ Previous
Next ❯

Methods Mentioned

BETA
x-ray diffraction
neutron
ESR

Software Mentioned

VASP
Vienna ab initio simulation package ( VASP )

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.