scholarly journals Cooperative catalytically active sites for methanol activation by single metal ion-doped H-ZSM-5

2021 ◽  
Vol 12 (1) ◽  
pp. 210-219
Author(s):  
Wei-Che Lin ◽  
Simson Wu ◽  
Guangchao Li ◽  
Ping-Luen Ho ◽  
Yichen Ye ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Metal Ion ◽  
Active Sites ◽  
Heterolytic Cleavage ◽  
Frustrated Lewis Pair ◽  
Catalytically Active

Diffraction studies and DFT calculations show the formation of frustrated Lewis pair (FLP) over M-ZSM-5 for heterolytic cleavage of CH3OH.

scholarly journals Manganese vacancy-confined single-atom Ag in cryptomelane nanorods for efficient Wacker oxidation of styrene derivatives

2021 ◽  
Author(s):  
Hongling Yang ◽  
Xun Zhang ◽  
Yi Yu ◽  
Zheng Chen ◽  
Qinggang Liu ◽  
...  
Keyword(s):  
Molecular Sieve ◽  
Active Sites ◽  
Single Atom ◽  
Wacker Oxidation ◽  
Catalytically Active ◽  
Styrene Derivatives

Single-atom catalysts provide a pathway to elucidate the nature of catalytically active sites. However, keeping them stabilized during operation proves to be challenging. Herein, we employ cryptomelane-type octahedral molecular sieve...

Regulating the Catalytically Active Sites in Low-Cost and Earth-Abundant 3d Transition-Metal-Based Electrode Materials for High-Performance Zinc–Air Batteries

2021 ◽  
Vol 35 (8) ◽  
pp. 6483-6503
Author(s):  
Jiajun Wang ◽  
Hui Hu ◽  
Hong Zhang ◽  
Jun Zhao ◽  
Xiaopeng Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
Active Sites ◽  
High Performance ◽  
Electrode Materials ◽  
Low Cost ◽  
Catalytically Active ◽  
Earth Abundant ◽  
Zinc Air Batteries

scholarly journals Characterisation of the metal-ion-GDP complex at the active sites of transforming and nontransforming p21 proteins by observation of the 17O-Mn superhyperfine coupling and by kinetic methods

1987 ◽  
Vol 162 (1) ◽  
pp. 49-55 ◽  
Author(s):  
Jurgen FEUERSTEIN ◽  
Hans Robert KALBITZER ◽  
Jacob JOHN ◽  
Roger S. GOODY ◽  
Alfred WITTINGHOFER
Keyword(s):  
Metal Ion ◽  
Active Sites ◽  
Kinetic Methods ◽  
P21 Proteins

Tuning electronic states of catalytic sites enhances SCR activity of hexagonal WO3by Mo framework substitution

2017 ◽  
Vol 7 (12) ◽  
pp. 2467-2473 ◽  
Author(s):  
Yaxin Chen ◽  
Zichenxi Dong ◽  
Zhiwei Huang ◽  
Meijuan Zhou ◽  
Jiayi Gao ◽  
...  
Keyword(s):  
Active Sites ◽  
Electronic States ◽  
Catalytic Sites ◽  
Catalytically Active

The electronic states of the catalytically active sites of HWO were tuned by Mo framework substitution.

ChemInform Abstract: Catalytically Active Sites and Their Complexity: A Micro-review.

ChemInform ◽  
2014 ◽  
Vol 45 (11) ◽  
pp. no-no ◽  
Author(s):  
Marco Piumetti ◽  
Francesca Stefania Freyria ◽  
Barbara Bonelli
Keyword(s):  
Active Sites ◽  
Catalytically Active

Structural Investigation of a High-Affinity MnII Binding Site in the Hammerhead Ribozyme by EPR Spectroscopy and DFT Calculations. Effects of Neomycin B on Metal-Ion Binding

ChemBioChem ◽  
2003 ◽  
Vol 4 (10) ◽  
pp. 1057-1065 ◽  
Author(s):  
Olav Schiemann ◽  
Jörg Fritscher ◽  
Natalja Kisseleva ◽  
Snorri Th. Sigurdsson ◽  
Thomas F. Prisner
Keyword(s):  
Dft Calculations ◽  
Binding Site ◽  
Epr Spectroscopy ◽  
Metal Ion ◽  
Structural Investigation ◽  
Hammerhead Ribozyme ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
High Affinity ◽  
Neomycin B

Optimization of Catalytically Active Sites Positioning in Porous Cathodes of Lithium/Air Batteries Filled with Different Electrolytes

2015 ◽  
Vol 162 (14) ◽  
pp. A2796-A2804 ◽  
Author(s):  
Tatjana Dabrowski ◽  
Alexander Struck ◽  
Daniela Fenske ◽  
Peter Maaß ◽  
Lucio Colombi Ciacchi
Keyword(s):  
Active Sites ◽  
Catalytically Active ◽  
Porous Cathodes ◽  
Lithium Air Batteries

Catalytically Active Sites for the Beckmann Rearrangement of Cyclohexanone Oxime to ε-Caprolactam

1999 ◽  
Vol 186 (1) ◽  
pp. 12-19 ◽  
Author(s):  
G.P. Heitmann ◽  
G. Dahlhoff ◽  
W.F. Hölderich
Keyword(s):  
Active Sites ◽  
Beckmann Rearrangement ◽  
Cyclohexanone Oxime ◽  
Catalytically Active

scholarly journals Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium(III) Hydrogenation Catalyst

2021 ◽  
Author(s):  
Prajay Patel ◽  
Robert Wells ◽  
David Kaphan ◽  
Massimiliano Delferro ◽  
Rex T. Skodje ◽  
...  
Keyword(s):  
Active Site ◽  
Active Sites ◽  
Density Functional ◽  
Computational Models ◽  
Surface Heterogeneity ◽  
Reaction Pathways ◽  
Spectroscopic Techniques ◽  
Organometallic Catalysts ◽  
Heterolytic Cleavage ◽  
Styrene Hydrogenation

<div> <div> <p></p><p><a>A crucial consideration for supported heterogeneous catalysts is the non-uniformity of the active sites, particularly for Supported Organometallic Catalysts (SOMCs). Standard spectroscopic techniques, such as X-ray absorption spectroscopy (XAS), reflect the nature of the most populated sites, which are often intrinsically structurally distinct from the most catalytically active sites. With computational models, often only a few representative structures are used to depict catalytic active sites on a surface, even though there are numerous observable factors of surface heterogeneity that contribute to the kinetically favorable active species. A previously reported study on the mechanism of a surface organovanadium(III) catalyst [(SiO)V<sup>III</sup>(Mes)(THF)] for styrene hydrogenation yielded two possible mechanisms: heterolytic cleavage and redox cycling. These two mechanistic scenarios are challenging to differentiate experimentally based on the kinetic readouts of the catalyst are identical. To showcase the importance of modeling surface heterogeneity and its effect on catalytic activity, density functional theory (DFT) computational models of a series of potential active sites of [(SiO)V<sup>III</sup>(Mes)(THF)] for the reaction pathways are applied in combination with kinetic Monte Carlo (kMC) simulations. Computed results were t then compared to the previously reported experimental kinetic study</a><a>.: 1) DFT free energy reaction pathways indicated the likely active site and pathway for styrene hydrogenation; a heterolytic cleavage pathway requiring a bare tripodal vanadium site. 2) From the kMC simulations, a mixture of the different bond lengths from the support oxygen to the metal center was required to qualitatively describe the experimentally observed kinetic aspects of a supported organovanadium(III) catalyst for olefin hydrogenation. </a>This work underscores the importance of modeling surface heterogeneity in computational catalysis.</p><p></p></div></div>

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

Sign in / Sign up

Export Citation Format

Share Document