Special Issue "Advanced Strategies for Catalyst Design"

A special issue of Catalysts (ISSN 2073-4344).

Deadline for manuscript submissions: 31 January 2020.

Special Issue Editor

Guest Editor
Prof. Dr. Laura Orian Website E-Mail
Università degli Studi di Padova Dip. Scienze Chimiche
Interests: computational chemistry, physical chemistry, catalysis, molecular design

Special Issue Information

Dear Colleagues,

Human activities and our planet certainly benefit from the invention of novel better catalysts, which can be employed, for example, to reduce the waste from chemical manufacturing or can boost renewable energy technologies such as fuel cells and artificial photosynthesis. Efficient catalysts are expected to be stable, active, and selective. In the past, the development of new catalysts has mainly depended on trial and error, a laborious and time-consuming approach. Nowadays, the mechanistic details of numerous important chemical reactions have been unraveled, and this information is essential to intelligently design novel catalysts. Thus, all the efforts devoted to a deep understanding of an intricate catalytic mechanism and to the preparation of novel catalysts relying on it are priceless.

Chemists must set up adequate strategies, merging experimental and computational knowledge and abilities, to tune the performance of molecules that might be successful in the lab. For this Special Issue, researchers are invited to submit original research papers and review articles related to advanced strategies for catalyst design. Topics of interest include but are not limited to the following:

The computer-aided design of catalysts;
Weak interactions in catalysis;
Bioinspired catalysis;
Big data and catalysis;
Integrated experimental and theoretical approaches to catalyst design.

Prof. Dr. Laura Orian
Guest Editor

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 papers will be 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 1600 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

  • catalyst design
  • computational methods
  • kinetics
  • neural networks
  • bioinspired catalysts
  • enzymatic mechanisms
  • reaction mechanism

Published Papers (2 papers)

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Research

Open AccessFeature PaperArticle
In Silico Acetylene [2+2+2] Cycloadditions Catalyzed by Rh/Cr Indenyl Fragments
Catalysts 2019, 9(8), 679; https://doi.org/10.3390/catal9080679 - 09 Aug 2019
Abstract
Metal-catalyzed alkyne [2+2+2] cycloadditions provide a variety of substantial aromatic compounds of interest in the chemical and pharmaceutical industries. Herein, the mechanistic aspects of the acetylene [2+2+2] cycloaddition mediated by bimetallic half-sandwich catalysts [Cr(CO)3IndRh] (Ind = (C9H7) [...] Read more.
Metal-catalyzed alkyne [2+2+2] cycloadditions provide a variety of substantial aromatic compounds of interest in the chemical and pharmaceutical industries. Herein, the mechanistic aspects of the acetylene [2+2+2] cycloaddition mediated by bimetallic half-sandwich catalysts [Cr(CO)3IndRh] (Ind = (C9H7), indenyl anion) are investigated. A detailed exploration of the potential energy surfaces (PESs) was carried out to identify the intermediates and transition states, using a relativistic density functional theory (DFT) approach. For comparison, monometallic parent systems, i.e., CpRh (Cp = (C5H5), cyclopentadienyl anion) and IndRh, were included in the analysis. The active center is the rhodium nucleus, where the [2+2+2] cycloaddition occurs. The coordination of the Cr(CO)3 group, which may be in syn or anti conformation, affects the energetics of the catalytic cycle as well as the mechanism. The reaction and activation energies and the turnover frequency (TOF) of the catalytic cycles are rationalized, and, in agreement with the experimental findings, our computational analysis reveals that the presence of the second metal favors the catalysis. Full article
(This article belongs to the Special Issue Advanced Strategies for Catalyst Design)
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Open AccessArticle
Pd4S/SiO2: A Sulfur-Tolerant Palladium Catalyst for Catalytic Complete Oxidation of Methane
Catalysts 2019, 9(5), 410; https://doi.org/10.3390/catal9050410 - 30 Apr 2019
Abstract
Sulfur species (e.g. H2S or SO2) are the natural enemies of most metal catalysts, especially
palladium catalysts. The previously reported methods of improving sulfur-tolerance were to
effectively defer the deactivation of palladium catalysts, but could not prevent PdO and [...] Read more.
Sulfur species (e.g. H2S or SO2) are the natural enemies of most metal catalysts, especially
palladium catalysts. The previously reported methods of improving sulfur-tolerance were to
effectively defer the deactivation of palladium catalysts, but could not prevent PdO and carrier
interaction between sulfur species. In this report, novel sulfur-tolerant SiO2 supported Pd4S
catalysts (5 wt. % Pd loading) were prepared by H2S–H2 aqueous bubble method and applied to
catalytic complete oxidation of methane. The catalysts were characterization by X-ray diffraction,
Transmission electron microscopy, X-ray photoelectron Spectroscopy, temperature-programmed
oxidation, and temperature-programmed desorption techniques under identical conditions. The
structural characterization revealed that Pd4S and metallic Pd0 were found on the surface of freshly
prepared catalysts. However, Pd4S remained stable while most of metallic Pd0 was converted to
PdO during the oxidation reaction. When coexisting with PdO, Pd4S not only protected PdO from
sulfur poisoning, but also determined the catalytic activity. Moreover, the content of Pd4S could be
adjusted by changing H2S concentration of H2S–H2 mixture. When H2S concentration was 7 %, the
Pd4S/SiO2 catalyst was effective in converting 96% of methane at the 400 °C and also exhibited
long-term stability in the presence of 200 ppm H2S. A Pd4S/SiO2 catalyst that possesses excellent
sulfur-tolerance, oxidation stability, and catalytic activity has been developed for catalytic
complete oxidation of methane. Full article
(This article belongs to the Special Issue Advanced Strategies for Catalyst Design)
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Benchmarking acid and basic catalysis for a more sustainable production of biofuel from Waste Cooking Oil

Claudia Carlucci

Abstract: The production of biodiesel at the industrial level is mainly based on the use of basic catalysts. Otherwise, acid catalysis allowed an increase in conversion and weight yield as it did not affect the percentage of free fatty acids present in the starting sample. This work has been useful in assessing the possible catalytic pathways in the production of FAMEs, starting from different waste oil mixtures, exploring particularly homogeneous and heterogenous acid catalysis. By evaluating the parameters, type of catalyst, temperature, time and MeOH/oil molar ratio, it was possible to optimize the conditions leading to higher conversion yields and weights.

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