Synthesis, Electronic Structure, and Catalytic Activity of Reduced Bis(aldimino)pyridine Iron Compounds: Experimental Evidence for Ligand Participation

2011 ◽  
Vol 50 (7) ◽  
pp. 3159-3169 ◽  
Author(s):  
Sarah K. Russell ◽  
Carsten Milsmann ◽  
Emil Lobkovsky ◽  
Thomas Weyhermüller ◽  
Paul J. Chirik
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Experimental Evidence ◽  
Iron Compounds

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.

Theoretical Insights into the Electronic Structure and Catalytic Activity on MoS2-Based Catalyst

2019 ◽  
pp. 41-59
Author(s):  
Xiaodong Wen ◽  
Tao Yang ◽  
Manuel Ramos ◽  
Gabriel A. Gonzalez ◽  
Russell R. Chianelli
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity

Small is different

2021 ◽  
pp. 81-93
Author(s):  
Adrian P Sutton
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Giant Magnetoresistance ◽  
Energy Levels ◽  
Exclusion Principle ◽  
Thermodynamic Quantities ◽  
Discrete Energy ◽  
Size Dependent ◽  
The World

As the size of a material decreases to the nanoscale its properties become size-dependent. This is the world of nanoscience and nanotechnology. At the nanoscale the crystal structure may change and thermodynamic quantities such as the melting point also change. Changes in the catalytic activity and colour of nanoparticles suspended in a liquid indicate changes to the electronic structure. Quantum dots have discrete energy levels that can be modelled with the particle-in-a-box model. Excitons may be created in them using optical illumination, and their decay leads to fluorescence with distinct colours. The classical and quantum origins of magnetism are discussed. The origin of magnetoresistance in a ferromagnet is described and related to the exclusion principle. The origin of the giant magnetoresistance effect and its exploitation in nanotechnology is outlined.

scholarly journals Theoretical design of a technetium-like alloy and its catalytic properties

2019 ◽  
Vol 10 (21) ◽  
pp. 5461-5469
Author(s):  
Wei Xie ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Density Of States ◽  
Phase Stability ◽  
Density Functional ◽  
Catalytic Properties ◽  
Functional Theory ◽  
Theoretical Design ◽  
Structure Phase

Based on the concept of density of states (DOS) engineering, we theoretically designed a pseudo-Tc material (Mo–Ru alloy) and investigated its electronic structure, phase stability and catalytic activity by using density functional theory.

The kinetics of isomerization of allylbenzene homogeneously catalysed by palladium(II) in acetic acid

1973 ◽  
Vol 26 (12) ◽  
pp. 2635 ◽  
Author(s):  
BI Cruikshank ◽  
NR Davies
Keyword(s):  
Acetic Acid ◽  
Catalytic Activity ◽  
Experimental Evidence ◽  
Active Catalyst ◽  
Bimolecular Reaction ◽  
Equilibrium System ◽  
Constant Concentration ◽  
First Order ◽  
Rate Determining Step ◽  
Kinetics Of

The changes in the kinetics observed during the isomerization of allylbenzene catalysed by palladium(II) are interpreted in terms of the slow formation of a hydrido complex of palladium(II) which subsequently attains a constant concentration in an equilibrium system. The kinetics during these phases are shown to be consistent with first-order dependence on the concentration of an active catalyst formed in a bimolecular reaction from a mononuclear palladium(II) complex and with a regenerative hydrido-π-alkene-σ-alkyl mechanism of isomerization. The hypothesis that a further stage in the kinetics reflects a change in the rate determining step to one involving alkene displacement from the catalyst is supported by the experimental evidence. The concentration of active catalyst is shown not to fall appreciably until all the allylbenzene has undergone isomerization, but thereafter there is a slow reduction of catalytic activity which is not completely restored by the addition of further allylbenzene. It is suggested that the slow formation of a π-allylic complex is responsible.

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