Insight into the mechanism for the methanol synthesis via the hydrogenation of CO2 over a Co-modified Cu(100) surface: A DFT study

2016 ◽  
Vol 145 (13) ◽  
pp. 134701 ◽  
Author(s):  
Mei Qiu ◽  
Huilin Tao ◽  
Rong Li ◽  
Yi Li ◽  
Xin Huang ◽  
...  
Keyword(s):  
Methanol Synthesis ◽  
Dft Study ◽  
Hydrogenation Of Co2 ◽  
Insight Into

Mechanistic Insight into the C2 Hydrocarbons Formation from Syngas on fcc-Co(111) Surface: A DFT Study

2016 ◽  
Vol 120 (17) ◽  
pp. 9132-9147 ◽  
Author(s):  
Congbiao Chen ◽  
Qiang Wang ◽  
Guiru Wang ◽  
Bo Hou ◽  
Litao Jia ◽  
...  
Keyword(s):  
Dft Study ◽  
Mechanistic Insight ◽  
C2 Hydrocarbons ◽  
Insight Into

Insight into the SO2 resistance mechanism on γ-Fe2O3 catalyst in NH3-SCR reaction: A collaborated experimental and DFT study

2021 ◽  
Vol 281 ◽  
pp. 119544 ◽  
Author(s):  
Yaxin Yu ◽  
Wei Tan ◽  
Dongqi An ◽  
Xiuwen Wang ◽  
Annai Liu ◽  
...  
Keyword(s):  
Resistance Mechanism ◽  
Dft Study ◽  
Nh3 Scr ◽  
So2 Resistance ◽  
Insight Into

DFT study of In2O3-catalyzed methanol synthesis from CO2 and CO hydrogenation on the defective site

2018 ◽  
Vol 42 (5) ◽  
pp. 3293-3300 ◽  
Author(s):  
Maobin Dou ◽  
Minhua Zhang ◽  
Yifei Chen ◽  
Yingzhe Yu
Keyword(s):  
Methanol Synthesis ◽  
Co Hydrogenation ◽  
Dft Study

The activity of CO hydrogenation is higher than that of CO2 hydrogenation on the defective In2O3 surface.

Methanol synthesis by hydrogenation of CO2 over a Zn-deposited Cu(111): formate intermediate

1997 ◽  
Vol 121-122 ◽  
pp. 583-586 ◽  
Author(s):  
T Fujitani ◽  
I Nakamura ◽  
S Ueno ◽  
T Uchijima ◽  
J Nakamura
Keyword(s):  
Methanol Synthesis ◽  
Hydrogenation Of Co2 ◽  
Formate Intermediate

scholarly journals Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT Study (Eur. J. Inorg. Chem. 31/2012)

2012 ◽  
Vol 2012 (31) ◽  
pp. n/a-n/a
Author(s):  
Christian R. Wick ◽  
Harald Lanig ◽  
Christof M. Jäger ◽  
Nicolai Burzlaff ◽  
Timothy Clark
Keyword(s):  
Molecular Dynamics ◽  
Prolyl Hydroxylase ◽  
Dft Study ◽  
Structural Insight ◽  
Insight Into

Novel Intramolecular CAryl–S Bond Activation by an Electron Rich, Ring-Expanded-NHC-Rh centre: A Combined Experimental and DFT Study

2011 ◽  
Vol 64 (8) ◽  
pp. 1141 ◽  
Author(s):  
Abeer Binobaid ◽  
Kingsley J. Cavell ◽  
Mikhail S. Nechaev ◽  
Benson M. Kariuki
Keyword(s):  
Bond Activation ◽  
Reaction Pathway ◽  
Heterocyclic Carbenes ◽  
Dft Study ◽  
Dft Studies ◽  
X Ray ◽  
Carbene Complex ◽  
Donor Capacity ◽  
Insight Into ◽  
Sulfur Bond

The reaction of (o-MeSPh)-N-functionalized tetrahydropyrimidinium salts with KN(SiMe3)2 and [Rh(COD)Cl]2 in THF leads to the formation of a novel dimeric RhIII bis-carbene complex. The reaction involves the unexpected cleavage/oxidative addition of the aryl-sulfur bond to give dimeric metallated RhIII with bridging MeS< moieties. This unusual reaction is probably a consequence of the sterically imposing structure and strong donor capacity of ring-expanded N-heterocyclic carbenes (RE-NHCs). An X-ray structure of the [(Ph,DIPP-NHC)Rh(Cl)(SMe)2] product complex has been obtained, and DFT studies were undertaken to gain an insight into the reaction pathway.

Sign in / Sign up

Export Citation Format

Share Document