Catalytic Activity of Titanium Silicalites—a DFT Study

1998 ◽  
Vol 175 (2) ◽  
pp. 170-174 ◽  
Author(s):  
Georgi N. Vayssilov ◽  
Rutger A. van Santen
Keyword(s):  
Catalytic Activity ◽  
Dft Study

Synthesis, structure, redox behavior, catalytic activity and DFT study of a new family of ruthenium(III)1-(arylazo)naphtholate complexes

2017 ◽  
Vol 830 ◽  
pp. 33-41 ◽  
Author(s):  
Madhan Ramesh ◽  
Mani Kalidass ◽  
Madhavan Jaccob ◽  
Dhananjayan Kaleeswaran ◽  
Galmari Venkatachalam
Keyword(s):  
Catalytic Activity ◽  
Dft Study ◽  
Redox Behavior ◽  
New Family

scholarly journals On the Catalytic Activity of [RuH 2 (PPh 3 ) 3 (CO)] (PPh 3 =triphenylphosphine) in Ruthenium‐Catalysed Generation of Hydrogen from Alcohols: a Combined Experimental and DFT study

ChemCatChem ◽  
2020 ◽  
Vol 12 (11) ◽  
pp. 2995-3009
Author(s):  
Patrizia Lorusso ◽  
Shahbaz Ahmad ◽  
Karin Brill (née Schmid) ◽  
David J. Cole‐Hamilton ◽  
Nicolas Sieffert ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Dft Study

DFT study on the [4+4] domino cycloaddition of ynones with benzylidenepyrazolones to access eight-membered cyclic ethers: effects of DBU vs. Et3N

2021 ◽  
Vol 45 (1) ◽  
pp. 131-140
Author(s):  
Binfang Yuan ◽  
Huimin Zhou ◽  
Youqing Yu ◽  
Xiaogang Guo ◽  
Yu Zhao ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Dft Study ◽  
Cyclic Ethers ◽  
The Difference

The difference in the catalytic activity of bases is primarily attributed to their electron-donating ability (t-BuO− > DBU > Et3N).

Axial ligand effect on the catalytic activity of biomimetic Fe-porphyrin catalyst: An experimental and DFT study

2016 ◽  
Vol 344 ◽  
pp. 768-777 ◽  
Author(s):  
Konstantinos C. Christoforidis ◽  
Dimitrios A. Pantazis ◽  
Luis L. Bonilla ◽  
Eleni Bletsa ◽  
Maria Louloudi ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Axial Ligand ◽  
Dft Study ◽  
Ligand Effect

Adsorption and dehydrogenation of ethane, propane and butane on Rh13 clusters supported on unzipped graphene oxide and TiO2(110) – a DFT study

2017 ◽  
Vol 19 (7) ◽  
pp. 4989-4996 ◽  
Author(s):  
Chun-Chih Chang ◽  
Chi-You Liu ◽  
Shiuan-Yau Wu ◽  
Ming-Kang Tsai
Keyword(s):  
Graphene Oxide ◽  
Catalytic Activity ◽  
Dft Study ◽  
Graphene Oxide Sheet ◽  
Low Symmetry

The catalytic activity for the adsorption and dehydrogenation of alkanes on a low-symmetry Rh13 cluster (Rh13-Ls) is compared with the same cluster supported on either an unzipped graphene-oxide sheet or a TiO2(110) surface.

Tuning metal cluster catalytic activity with morphology and composition: a DFT study of O2 dissociation at the global minimum of PtmPdn (m + n = 5) clusters

RSC Advances ◽  
2016 ◽  
Vol 6 (106) ◽  
pp. 104388-104397 ◽  
Author(s):  
Peng Lv ◽  
Zhansheng Lu ◽  
Shuo Li ◽  
Dongwei Ma ◽  
Wenjin Zhang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Catalytic Property ◽  
Global Minimum ◽  
Metal Cluster ◽  
Dft Study ◽  
O2 Dissociation

The catalytic property for O2 dissociation of the pure Pt5 cluster can be further improved by introducing the Pd atoms based on the morphology and composition.

A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction

2018 ◽  
Vol 6 (17) ◽  
pp. 7827-7834 ◽  
Author(s):  
Jun Hu ◽  
Shunli Zheng ◽  
Xin Zhao ◽  
Xin Yao ◽  
Zhong Chen
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Theoretical Study ◽  
Interfacial Properties ◽  
Dft Study ◽  
Crystal Surfaces

DFT study on the catalytic activity for HER on low-index Ni3P crystal surfaces.

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