Insight into the promotion effect of pre-covered X (C, N and O) atoms on the dissociation of water on Cu(111) surface: A DFT study

2016 ◽  
Vol 376 ◽  
pp. 219-226 ◽  
Author(s):  
Zhao Jiang ◽  
Tao Fang
Keyword(s):  
Dft Study ◽  
Promotion Effect ◽  
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

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.

Mechanistic insight into the acid-catalyzed isomerization of biomass-derived polysubstituted pyrrolidines: an experimental and DFT study

2017 ◽  
Vol 15 (2) ◽  
pp. 426-434 ◽  
Author(s):  
Gabriela G. Gerosa ◽  
Nicolás Grimblat ◽  
Rolando A. Spanevello ◽  
Alejandra G. Suárez ◽  
Ariel M. Sarotti
Keyword(s):  
Dft Study ◽  
Computational Studies ◽  
Mechanistic Insight ◽  
Acid Catalyzed ◽  
Insight Into

The mechanism of the acid-catalyzed isomerization of polysubstituted pyrrolidines was unravelled by a combination of experimental, spectroscopic and computational studies.

Insight into hydrolytic reaction of N-acetylated l-histidylglycine dipeptide with novel mechlorethamine platinum(ii) complex. NMR and DFT study of the hydrolytic reaction

2011 ◽  
Vol 40 (36) ◽  
pp. 9284 ◽  
Author(s):  
Zorica D. Petrović ◽  
Vladimir P. Petrović ◽  
Dušica Simijonović ◽  
Svetlana Marković
Keyword(s):  
Dft Study ◽  
Hydrolytic Reaction ◽  
Insight Into

Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study

2017 ◽  
Vol 19 (26) ◽  
pp. 17449-17460 ◽  
Author(s):  
Guixia Li ◽  
Lianming Zhao ◽  
Houyu Zhu ◽  
Xiuping Liu ◽  
Huifang Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Energy Barrier ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Promotion Effect ◽  
Thiophene Hydrodesulfurization ◽  
Bond Scission ◽  
Insight Into

Surface S shows a promotion effect on the HDS catalytic activity of MoP(010) by lowering the C–S bond scission energy barrier.

Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT Study

2012 ◽  
Vol 2012 (31) ◽  
pp. 4973-4985 ◽  
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
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