Catalytic Reaction Mechanisms of Ammonia Synthesis

<div><div><div><p>The computational study of catalytic processes allows discovering really intricate and detailed reaction mechanisms that involve many species and transformations. This increasing level of detail can even result detrimental when drawing conclusions from the computed mechanism, as many co-existing reaction pathways can be in close com- petence. Here we present a reaction network-based implementation of the energy span model in the form of a computational code, gTOFfee, capable of dealing with any user-specified reaction network. This approach, compared to microkinetic simulations, enables a much easier and straightforward analysis of the performance of any catalytic reaction network. In this communication, we will go through the foundations and appli- cability of the underlying model, and will tackle the application to two relevant catalytic systems: homogeneous Co-mediated propene hydroformylation and heterogeneous CO2 hydrogenation over Cu(111).</p></div></div></div>

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In Situ Investigations of Catalysts and Catalytic Reaction Mechanisms

Combinatorial Catalysis and High Throughput Catalyst Design and Testing ◽

10.1007/978-94-011-4329-5_3 ◽

2000 ◽

pp. 99-123

Author(s):

E. G. Derouane ◽

S. B. Derouane-Abd Hamid ◽

I. I. Ivanova ◽

H. He ◽

J. C. Vedrine

Keyword(s):

Catalytic Reaction ◽

Reaction Mechanisms

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Catalytic Reaction Mechanisms and Structure-Reactivity Relationships in the Stereospecific Butadiene Polymerization

Metalorganic Catalysts for Synthesis and Polymerization ◽

10.1007/978-3-642-60178-1_48 ◽

1999 ◽

pp. 531-546 ◽

Cited By ~ 14

Author(s):

R. Taube

Keyword(s):

Catalytic Reaction ◽

Reaction Mechanisms ◽

Butadiene Polymerization

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6 The use of hydrogen in ammonia synthesis, and in oxygen and carbon dioxide catalytic reduction – the reaction mechanisms

10.1515/9783110596274-014 ◽

2021 ◽

pp. 269-302

Keyword(s):

Carbon Dioxide ◽

Reaction Mechanisms ◽

Ammonia Synthesis ◽

Catalytic Reduction

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Humidity impact on photo-catalytic degradation: Adsorption behavior simulations and catalytic reaction mechanisms for main gaseous pollutants in papermaking industry

Journal of Cleaner Production ◽

10.1016/j.jclepro.2019.118863 ◽

2020 ◽

Vol 244 ◽

pp. 118863 ◽

Cited By ~ 2

Author(s):

Zhifeng Lin ◽

Xin Tong ◽

Wenhao Shen ◽

Jean-Claude Roux ◽

Hongxia Xi

Keyword(s):

Catalytic Reaction ◽

Reaction Mechanisms ◽

Catalytic Degradation ◽

Adsorption Behavior ◽

Gaseous Pollutants

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An Efficient Catalysis-Oxidation Method for the Degradation of Phenol in Wastewater

Materials Science Forum ◽

10.4028/www.scientific.net/msf.694.936 ◽

2011 ◽

Vol 694 ◽

pp. 936-945

Author(s):

Wu Bin ◽

Duo Li Chai

Keyword(s):

Specific Surface ◽

Hydrothermal Method ◽

Catalytic Reaction ◽

Reaction Mechanisms ◽

Phenol Degradation ◽

Oxidation Method ◽

Fe3o4 Nanocrystal ◽

Ft Ir ◽

Uv Visible ◽

Average Size

In this study, we developed an efficient catalysis-oxidation method for the degradation of phenol in wastewater, in which the Fe3O4 nanocrystals and H2O2 were employed as catalyst and oxidation agents respectively. Firstly, Fe3O4 nanocrystal coated with PEG was prepared via an oxygenation-deposition hydrothermal method, TEM, FT-IR, BET and XRD characterization indicated that the prepared Fe3O4 nanocrystals had an average size of 26 nm and the specific surface of 35.25 m2/g. Using the prepared Fe3O4 nanocrystals as catalyst, the phenol in wastewater was efficiently degraded by H2O2. The degradability of the phenol was investigated by FT-IR, HPLC and UV–visible spectrophotometer, and the experimental results showed that the phenol was efficiently degraded by H2O2 and the Fe3O4 nanocrystals could be efficiently recycled. Finally, the possible catalytic reaction mechanisms and pathways of phenol degradation were discussed.

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