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.

Reconstruction and catalytic activity of hybrid Pd(100)/(111) monolayer over γ-Al2O3(100) in CH4, H2O, and O2 dissociation

2021 ◽  
Author(s):  
Andrey A. Rybakov ◽  
Dmitrii N Trubnikov ◽  
Silviya Todorova ◽  
Alexander Vladimirovich Larin
Keyword(s):  
Catalytic Activity ◽  
O2 Dissociation

The importance for catalysis of the “heterogeneity” of a Pd monolayer induced by interaction with a semi-ionic support was evaluated. The geometry of Pd monolayer was optimized over the (100)...

The Synthesis of Iron Oxides with Different Phases or Exposure Crystal Planes and their Catalytic Property for Propene Oxidation

2012 ◽  
Vol 463-464 ◽  
pp. 189-193
Author(s):  
Kong Zhai Li ◽  
Masaaki Haneda ◽  
Masakuni Ozawa
Keyword(s):  
Catalytic Activity ◽  
Iron Oxides ◽  
Catalytic Property ◽  
Significant Influence ◽  
Catalytic Performance ◽  
Selective Growth ◽  
Crystal Plane ◽  
Low Density ◽  
Fe2o3 Nanoparticles ◽  
Propene Oxidation

Maghemite (γ-FeSubscript text2OSubscript text3) and hematite (α-Fe2O3) nanoparticles with various dominant exposure crystal planes were prepared by several different methods. The structure and the reducibility of these materials were investigated by XRD, Raman and H2-TPR technologies, and their catalytic performance for propene oxidation was also discussed. The maghemite (γ-FeSubscript text2OSubscript text3) showed a better reducibility than hematite (α-FeSubscript text2OSubscript text3), but its activity for propene oxidation is relatively lower. The exposure crystal plane of hematite has a significant influence on its catalytic activity for propene oxidation. Among the prepared four samples, the hematite-1 sample showed the best activity. The selective growth of any planes with a relative low density of Fe atoms for the α-FeSubscript text2OSubscript text3 catalyst would lead to an obvious decrease in the catalytic activity.

Proof of the Catalytic Activity of a Naked Metal Cluster in the Gas Phase

1992 ◽  
Vol 31 (5) ◽  
pp. 636-638 ◽  
Author(s):  
Patrick Schnabel ◽  
Konrad G. Weil ◽  
Manfred P. Irion
Keyword(s):  
Catalytic Activity ◽  
Gas Phase ◽  
Metal Cluster

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).

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

Air-stable Pd(0) catalyst bearing dual phosphine ligands: a detailed evaluation of air stability and catalytic property in cross-coupling reactions

2020 ◽  
Vol 49 (36) ◽  
pp. 12814-12819
Author(s):  
Ryota Sato ◽  
Takaki Kanbara ◽  
Junpei Kuwabara
Keyword(s):  
Catalytic Activity ◽  
Catalytic Property ◽  
Cross Coupling ◽  
Phosphine Ligands ◽  
Coupling Reactions ◽  
Cross Coupling Reactions ◽  
Donor And Acceptor ◽  
Detailed Evaluation ◽  
Good Catalytic Activity

The Pd(0) complex bearing donor and acceptor phosphine ligands shows long-term air stability and good catalytic activity even in a reaction with a relatively inactive substrate.

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