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Catalysts
Special Issues
Experimental and Theoretical Studies on Non-noble Transition Metals in Catalysis
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Experimental and Theoretical Studies on Non-noble Transition Metals in Catalysis

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 3316

Special Issue Editors

Dr. Laura Estévez Guiance

E-Mail Website
Guest Editor
Departamento de Química Física, Universidade de Vigo, As Lagoas-Marcosende s/n, 36310 Galicia, Spain
Interests: computational and theoretical chemistry; metal-ligand bonding analysis; reaction mechanism studies; optical properties
Dr. Marta Castiñeira Reis

E-Mail Website
Guest Editor
Centro Singular de Investigaclóin en Química Biolóxica e Materiais Moleculares (CIQUS), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain
Interests: catalysis; transition metal chemistry; computational chemistry; mechanistic studies; theoretical chemistry

Special Issue Information

Dear Colleagues,

Non-noble transition metals have recently attracted special interest due to their potential as replacements for more toxic and less abundant alternatives, i.e., palladium, platinum, etc. As a result, outstanding progress has been achieved in the field of non-noble transition metal catalysis; with the advent of new reactivity modes, a growing interest in the mechanistic understanding of such transformations has emerged naturally, as well as has the necessity for more information regarding the stereoelectronic peculiarities that allow these metals to constitute such promising catalyst candidates. Therefore, in this Special Issue, we aim to collect and sort relevant scientific contributions in the field of experimental and theoretical studies on non-noble transition metal catalysts to help the scientific community understand the reactivity of the named metals and, therefore, to devise a foundation for their continuous chemical development and for exploiting their potential.

Dr. Laura Estévez Guiance
Dr. Marta Castiñeira Reis
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • catalysis
  • non-noble transition metals
  • green chemistry
  • reaction mechanism
  • computational chemistry

Published Papers (2 papers)

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Research

14 pages, 3661 KiB  
Article
Synthesis of a SiO2/Co(OH)2 Nanocomposite Catalyst for SOX/NOX Oxidation in Flue Gas
by Alon Khabra, Haim Cohen, Gad A. Pinhasi, Xavier Querol, Patricia Córdoba Sola and Tomer Zidki
Catalysts 2023, 13(1), 29; https://0-doi-org.brum.beds.ac.uk/10.3390/catal13010029 - 24 Dec 2022
Cited by 1 | Viewed by 1433
Abstract
Sulfur and nitrogen oxides (SOX/NOX) are the primary air toxic gas pollutants emitted during fuel combustion, causing health and environmental concerns. Therefore, their emission in flue gases is strictly regulated. The existing technologies used to decrease SOX/NO [...] Read more.
Sulfur and nitrogen oxides (SOX/NOX) are the primary air toxic gas pollutants emitted during fuel combustion, causing health and environmental concerns. Therefore, their emission in flue gases is strictly regulated. The existing technologies used to decrease SOX/NOX content are flue gas desulfurization, which necessitates high capital and operating costs, and selective catalytic reduction, which, in addition to these costs, requires expensive catalysts and high operating temperatures (350–400 °C). New wet scrubbing processes use O3 or H2O2 oxidants to produce (NH4)2SO4 and NH4NO3 fertilizers upon ammonia injection. However, these oxidants are expensive, corrosive, and hazardous. SiO2/Co(OH)2 nanocomposites are presented here as potential catalysts for SOX/NOX oxidation in wet scrubber reactors to scrub these toxic gases using atmospheric oxygen as the oxidant at relatively low temperatures of 60–90 °C. Several silica-cobalt-oxide-based nanocomposites were synthesized as potential catalysts at different concentrations and temperatures. The nanocomposite catalysts were characterized and exhibited excellent catalytic properties for SOX/NOX oxidation using atmospheric oxygen as the oxidant, replacing the problematic H2O2/O3. We thus propose SiO2-supported Co(OH)2 nanoparticles (NPs) as excellent catalysts for the simultaneous scrubbing of polluting SOX/NOX gases in flue gases using atmospheric O2 as the oxidation reagent at a relatively low-temperature range. Full article
(This article belongs to the Special Issue Experimental and Theoretical Studies on Non-noble Transition Metals in Catalysis)
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12 pages, 3082 KiB  
Article
The Reaction Mechanism of the Cu(I) Catalyzed Alkylation of Heterosubstituted Alkynes
by Pedro J. Silva
Catalysts 2023, 13(1), 17; https://0-doi-org.brum.beds.ac.uk/10.3390/catal13010017 - 23 Dec 2022
Viewed by 1137
Abstract
Alkynes may be regioselectively alkylated to alkenes by organocopper reagents in a reaction known as “carbocupration”, where an alkylCu(I) binds to the alkyne and transfers its organic moiety to one of the alkyne carbon atoms. Alkynes hetero-substituted with third-row elements yield alkenes with [...] Read more.
Alkynes may be regioselectively alkylated to alkenes by organocopper reagents in a reaction known as “carbocupration”, where an alkylCu(I) binds to the alkyne and transfers its organic moiety to one of the alkyne carbon atoms. Alkynes hetero-substituted with third-row elements yield alkenes with a regiochemistry opposite to that obtained when using alkynes hetero-substituted with second-row elements. Early computational investigations of his reaction mechanism have identified the importance of the organocopper counter-cation (Li+) to the achievement of good reaction rates, but in the subsequent two decades no further progress has been reported regarding the exploration of the mechanism or the explanation of the experimental regiochemistry. In this work, density-functional theory is used to investigate the mechanism used and to describe a model that correctly explains both the reaction rates at sub-zero temperatures and the regiochemistry profiles obtained with each of the heteroalkynes. The rate-determining step is shown to vary depending on the heterosubstituent, and the alkyl transfer is consistently shown to occur, somewhat counter-intuitively, to the alkyne carbon that is complexed by Cu rather than to the “free” alkyne carbon atom, which instead interacts with the counter-cation that stabilizes the developing electronic charge distribution. Full article
(This article belongs to the Special Issue Experimental and Theoretical Studies on Non-noble Transition Metals in Catalysis)
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