Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55

2020 ◽  
Vol 22 (21) ◽  
pp. 11783-11796
Author(s):  
Bo Zhu ◽  
Masahiro Ehara ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Valence Band ◽  
Theoretical Study ◽  
Oxidation Catalysis ◽  
Propene Oxidation ◽  
Key Factor

This theoretical study elucidated the reaction mechanism of propene oxidation on Pd55 and Rh55 particles and disclosed that d valence band-top energy is a key factor in determining the catalytic activity.

The important role of the Mo–Mo quintuple bond in catalytic synthesis of benzene from alkynes. A theoretical study

2014 ◽  
Vol 43 (30) ◽  
pp. 11478-11492 ◽  
Author(s):  
Yue Chen ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Theoretical Study ◽  
Catalytic Synthesis ◽  
Structure And Bonding

The reaction mechanism of catalytic synthesis of benzene from alkynes by the Mo–Mo quintuple bond and the electronic structure and bonding nature of dimetallacyclobutadiene and dimetallabenzyne were studied theoretically.

Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Theoretical Study

scholarly journals Ring-Opening Copolymerization of Cyclohexene Oxide and Cyclic Anhydrides Catalyzed by Bimetallic Scorpionate Zinc Catalysts

Polymers ◽  
2021 ◽  
Vol 13 (10) ◽  
pp. 1651
Author(s):  
Felipe de la Cruz-Martínez ◽  
Marc Martínez de Sarasa Buchaca ◽  
Almudena del Campo-Balguerías ◽  
Juan Fernández-Baeza ◽  
Luis F. Sánchez-Barba ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Catalytic System ◽  
Phthalic Anhydride ◽  
Ring Opening ◽  
High Selectivity ◽  
Zinc Complexes ◽  
Cyclohexene Oxide ◽  
Reaction Conditions ◽  
Cyclic Anhydrides

The catalytic activity and high selectivity reported by bimetallic heteroscorpionate acetate zinc complexes in ring-opening copolymerization (ROCOP) reactions involving CO2 as substrate encouraged us to expand their use as catalysts for ROCOP of cyclohexene oxide (CHO) and cyclic anhydrides. Among the catalysts tested for the ROCOP of CHO and phthalic anhydride at different reaction conditions, the most active catalytic system was the combination of complex 3 with bis(triphenylphosphine)iminium as cocatalyst in toluene at 80 °C. Once the optimal catalytic system was determined, the scope in terms of other cyclic anhydrides was broadened. The catalytic system was capable of copolymerizing selectively and efficiently CHO with phthalic, maleic, succinic and naphthalic anhydrides to afford the corresponding polyester materials. The polyesters obtained were characterized by spectroscopic, spectrometric, and calorimetric techniques. Finally, the reaction mechanism of the catalytic system was proposed based on stoichiometric reactions.

scholarly journals Influence of Co-Precipitation Agent on the Structure, Texture and Catalytic Activity of Au-CeO2 Catalysts in Low-Temperature Oxidation of Benzyl Alcohol

Catalysts ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 641
Author(s):  
Lukasz Wolski ◽  
Grzegorz Nowaczyk ◽  
Stefan Jurga ◽  
Maria Ziolek
Keyword(s):  
Gold Nanoparticles ◽  
Catalytic Activity ◽  
Low Temperature ◽  
Benzyl Alcohol ◽  
Low Temperature Oxidation ◽  
Temperature Oxidation ◽  
Oxidation Of Benzyl Alcohol ◽  
Key Factor ◽  
Au Particle Size ◽  
Co Precipitation

The aim of the study was to establish the influence of a co-precipitation agent (i.e., NaOH–immediate precipitation; hexamethylenetetramine/urea–gradual precipitation and growth of nanostructures) on the properties and catalytic activity of as-synthesized Au-CeO2 nanocomposites. All catalysts were fully characterized with the use of XRD, nitrogen physisorption, ICP-OES, SEM, HR-TEM, UV-vis, XPS, and tested in low-temperature oxidation of benzyl alcohol as a model oxidation reaction. The results obtained in this study indicated that the type of co-precipitation agent has a significant impact on the growth of gold species. Immediate co-precipitation of Au-CeO2 nanostructures with the use of NaOH allowed obtainment of considerably smaller and more homogeneous in size gold nanoparticles than those formed by gradual co-precipitation and growth of Au-CeO2 nanostructures in the presence of hexamethylenetetramine or urea. In the catalytic tests, it was established that the key factor promoting high activity in low-temperature oxidation of benzyl alcohol was size of gold nanoparticles. The highest conversion of the alcohol was observed for the catalyst containing the smallest Au particle size (i.e., Au-CeO2 nanocomposite prepared with the use of NaOH as a co-precipitation agent).

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Sign in / Sign up

Export Citation Format

Share Document