An evaluation of solvent effects and ethanol oxidation

2021 ◽  
Author(s):  
Yuhan Mei ◽  
Nathaniel Deskins
Keyword(s):  
Liquid Metal ◽  
Solvent Effects ◽  
Ethanol Oxidation ◽  
Surface Reactions ◽  
Reaction Pathways ◽  
Speed Up ◽  
Metal Interfaces ◽  
Favorable Reaction

Understanding liquid-metal interfaces in catalysis is important, as the liquid can speed up surface reactions, increase the selectivity of products, and open up new favorable reaction pathways. In this work...

scholarly journals First-principles study of the surface reactions of aminosilane precursors over WO3(001) during atomic layer deposition of SiO2

RSC Advances ◽  
2020 ◽  
Vol 10 (28) ◽  
pp. 16584-16592
Author(s):  
Kyungtae Lee ◽  
Youngseon Shim
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Surface Reactions ◽  
Atomic Layer ◽  
Reaction Pathways ◽  
Energy Diagram ◽  
First Principles Study ◽  
Layer Deposition

Energy diagram of reaction pathways for decomposition of different aminosilane precursors on a WO3 (001) surface.

Theoretical Study of Ethylene Addition to O=W(=CH2)(CH3)2

2007 ◽  
Vol 62 (3) ◽  
pp. 367-372 ◽  
Author(s):  
Robin Haunschild ◽  
Gernot Frenking
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Activation Barrier ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Stable Isomer ◽  
Functional Theory ◽  
B3lyp Level ◽  
Rhenium Compound ◽  
Favorable Reaction

Quantum chemical calculations using density functional theory at the B3LYP level of theory were carried out to investigate the reaction pathways for the addition of ethylene to WO(CH3)2(CH2) (W1). The results are compared to those of previous theoretical studies of the ethylene addition to OsO3(CH2) (Os1) and ReO2(CH3)(CH2) (Re1). The theoretically predicted reactions pathways exhibit significant differences. The energetically most favourable reaction of the tungsten system W1 is the [2+2]W,C addition across theW=C double bond yielding the metallacyclobutane W3a which then rearranges to the slightly more stable isomer W3b. The [2+2]Re,C addition of the rhenium compound yielding the metallacyclobutane Re3a has the lowest activation barrier for the ethylene addition to the rhenium system, but the reaction is endothermic while the exothermic formation of the more stable isomer Re3b has a much higher activation barrier. The [3+2]C,O addition Os1+C2H4→Os2 is the thermodynamically most favorable reaction of the osmium compound.

Designing Liquid Metal Interfaces to Enable Next Generation Flexible and Reconfigurable Electronics

2017 ◽  
Vol 4 (15) ◽  
pp. 1700141 ◽  
Author(s):  
Nahid Ilyas ◽  
Alexander Cook ◽  
Christopher E. Tabor
Keyword(s):  
Liquid Metal ◽  
Next Generation ◽  
Metal Interfaces

scholarly journals Catalytic Approaches to Multicomponent Reactions: A Critical Review and Perspectives on the Roles of Catalysis

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 132
Author(s):  
Brenno A. D. Neto ◽  
Rafael O. Rocha ◽  
Marcelo O. Rodrigues
Keyword(s):  
Solvent Effects ◽  
Critical Review ◽  
Multicomponent Reactions ◽  
Reaction Times ◽  
Multiple Roles ◽  
Reaction Pathways ◽  
Reaction Route ◽  
Catalytic Systems ◽  
Shortening Reaction ◽  
Byproduct Formation

In this review, we comprehensively describe catalyzed multicomponent reactions (MCRs) and the multiple roles of catalysis combined with key parameters to perform these transformations. Besides improving yields and shortening reaction times, catalysis is vital to achieving greener protocols and to furthering the MCR field of research. Considering that MCRs typically have two or more possible reaction pathways to explain the transformation, catalysis is essential for selecting a reaction route and avoiding byproduct formation. Key parameters, such as temperature, catalyst amounts and reagent quantities, were analyzed. Solvent effects, which are likely the most neglected topic in MCRs, as well as their combined roles with catalysis, are critically discussed. Stereocontrolled MCRs, rarely observed without the presence of a catalytic system, are also presented and discussed in this review. Perspectives on the use of catalytic systems for improved and greener MCRs are finally presented.

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