Density functional theoretical calculations for a Co2/gamma-Al2O3 model catalyst: structures of the gamma-Al2O3 bulk and surface and attachment sites for Co2+ ions

The Journal of Physical Chemistry. B
Toshiaki TaniikeYasuhiro Iwasawa

Abstract

First-principle density functional theory (DFT) calculations on the electronic state and structure of a [Co2+]2/gamma-Al2O3 model catalyst have been performed in relation to catalysis for unique NO-CO reactions on a Co2+ ensemble/gamma-Al2O3 catalyst. The DFT calculations reveal that a bulk structure of gamma-Al2O3 is energetically most favorable when aluminum vacancies are evenly dispersed at octahedral sites, and that the (110) plane is exposed as a top-most layer by its neutrality. Two Co2+ ions on the (110) surface are supported adjacently to each other in a tetrahedral symmetry. The calculations also demonstrate that the vacant d orbitals of the two Co2+ ions are directed toward each other, which brings about an adsorbate-adsorbate interaction between two molecules which adsorb on each of the Co2+ ions. This may be an origin of the unique aspect of Co2+ ensemble/gamma-Al2O3 catalysis.

References

Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Jun 15, 1992·Physical Review. B, Condensed Matter·M Weinert, J W Davenport
Oct 15, 1992·Physical Review. B, Condensed Matter·A GarcíaM L Cohen
Nov 15, 1993·Physical Review. B, Condensed Matter·Y M Juan, E Kaxiras
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 6, 2000·Physical Review Letters·X G WangM Scheffler
Mar 29, 2001·Journal of the American Chemical Society·K SohlbergS J Pennycook

❮ Previous
Next ❯

Citations

Jan 18, 2017·Physical Chemistry Chemical Physics : PCCP·Tao Yang, Masahiro Ehara
Oct 30, 2012·Physical Chemistry Chemical Physics : PCCP·Satoshi MuratsuguMizuki Tada
Jun 27, 2019·Physical Chemistry Chemical Physics : PCCP·Muhammed AcikgozMichele Pavanello
Oct 31, 2009·Chemical Reviews·Philippe Sautet, Françoise Delbecq

❮ Previous
Next ❯

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.