A DFT Study of Tungsten-Methylidene Formation on a W/ZSM-5 Zeolite: The Metathesis Active Site

ChemPhysChem ◽  
2015 ◽  
Vol 16 (15) ◽  
pp. 3334-3339 ◽  
Author(s):  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Active Site ◽  
Dft Study

DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde

2018 ◽  
Vol 460 ◽  
pp. 83-86 ◽  
Author(s):  
XiaoYing Sun ◽  
Peng Han ◽  
PeiPei Li ◽  
Bo Li ◽  
Zhen Zhao
Keyword(s):  
Selective Oxidation ◽  
Active Site ◽  
Dft Study

scholarly journals Biomimetic heterobimetallic architecture of Ni(ii) and Fe(ii) for CO2 hydrogenation in aqueous media. A DFT study

RSC Advances ◽  
2019 ◽  
Vol 9 (57) ◽  
pp. 33107-33116
Author(s):  
Bilal Ahmad Shiekh
Keyword(s):  
Active Site ◽  
Aqueous Media ◽  
Co2 Hydrogenation ◽  
Dft Study ◽  
Hydrogenation Of Co

The hydrogenation of CO2 by our newly designed [NiFe] heterobimetallic catalyst inspired by the active site of [NiFe] hydrogenase.

Monoglyceride synthesis by glycerolysis of methyl oleate on MgO: Catalytic and DFT study of the active site

2012 ◽  
Vol 413-414 ◽  
pp. 322-331 ◽  
Author(s):  
C.A. Ferretti ◽  
S. Fuente ◽  
R. Ferullo ◽  
N. Castellani ◽  
C.R. Apesteguía ◽  
...  
Keyword(s):  
Methyl Oleate ◽  
Active Site ◽  
Dft Study

DFT Study of the Active Site of the XoxF-Type Natural, Cerium-Dependent Methanol Dehydrogenase Enzyme

2014 ◽  
Vol 21 (4) ◽  
pp. 1743-1748 ◽  
Author(s):  
Justin A. Bogart ◽  
Andrew J. Lewis ◽  
Eric J. Schelter
Keyword(s):  
Active Site ◽  
Methanol Dehydrogenase ◽  
Dft Study ◽  
Dehydrogenase Enzyme

PERIODIC DFT STUDY OF ISOMORPHOUS INCORPORATION OF A V ION INTO (100) AND (001) ANATASE SURFACE LAYERS

2002 ◽  
Vol 09 (03n04) ◽  
pp. 1425-1430 ◽  
Author(s):  
NELLY A. KACHUROVSKAYA ◽  
GEORGII M. ZHIDOMIROV ◽  
CHRISTIAN MINOT
Keyword(s):  
Metal Ions ◽  
Active Site ◽  
Stable System ◽  
Dft Study ◽  
Surface Layers ◽  
Oxygen Ions ◽  
Adsorption Energies ◽  
Periodic Calculations ◽  
Periodic Dft

Two models of a V2O5 catalyst supported on TiO2 are compared using DFT-GGA periodic calculations. In the first one, the energetically least favorable, a surface Ti atom of the TiO2 anatase is substituted by a V atom, leading to a V+4 ion as active site. In the second model, the Ti atom is substituted by a VOH group; pentacoordinated V+5 ions are formed at the surface. This model leads to the most stable system with a gap between the occupied band mainly localized on the oxygen ions and the vacant band mainly localized on the metal ions. For the (100) face, it is concluded that the substitutions occur with the same energies at first neighbor and second neighbor metal positions. The adsorption energies are slightly larger for the (001) face, which is more stable.

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