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

Modeling the Selective Oxidation of n-Butane to Maleic Anhydride: From Active Site to Industrial Reactor

2021 ◽  
Author(s):  
M. Müller ◽  
M. Kutscherauer ◽  
S. Böcklein ◽  
G.D. Wehinger ◽  
T. Turek ◽  
...  
Keyword(s):  
Maleic Anhydride ◽  
Selective Oxidation ◽  
Active Site ◽  
Industrial Reactor

Quantifying Oxygen Induced Surface Enrichment of a Dilute PdAu Alloy Catalyst

2021 ◽  
Author(s):  
Mustafa Karatok ◽  
Robert James Madix ◽  
Jessi van der Hoeven ◽  
Joanna Aizenberg ◽  
Christian Reece
Keyword(s):  
Selective Oxidation ◽  
Active Site ◽  
Surface Composition ◽  
Surface Enrichment ◽  
Site Density ◽  
Hydrogenation Reactions ◽  
Alloy Catalyst

Dilute PdAu alloys are promising catalysts for selective oxidation and hydrogenation reactions. However, the surface composition and active site density of the minority metal, Pd, is unknown. In this study,...

Experimental and DFT Study of Metal-Free Catalyst for Selective Oxidation of Biomass-Derived Molecule (HMF)

2020 ◽  
Vol 59 (18) ◽  
pp. 13335-13342
Author(s):  
Khurshida Afroz ◽  
Mike Ntambwe ◽  
Nurxat Nuraje
Keyword(s):  
Selective Oxidation ◽  
Dft Study ◽  
Metal Free

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.

Insight into the active site and reaction mechanism for selective oxidation of methane to methanol using H2O2 on a Rh1/ZrO2 catalyst

2020 ◽  
Vol 44 (4) ◽  
pp. 1632-1639 ◽  
Author(s):  
Qi Zhao ◽  
Bing Liu ◽  
Yuebing Xu ◽  
Feng Jiang ◽  
Xiaohao Liu
Keyword(s):  
Reaction Mechanism ◽  
Selective Oxidation ◽  
Active Site ◽  
Oxidation Of Methane ◽  
Methanol Formation ◽  
Zro2 Catalyst ◽  
Insight Into

Five-coordinated Rh leads to the over-oxidation of CH4, while four-coordinated Rh stabilizes CH3 and facilitates methanol formation via the CH3OOH intermediate.

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

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
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