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Catalysts
Special Issues
Theoretical and Computational Studies of Catalytic Reactions
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Theoretical and Computational Studies of Catalytic Reactions

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

Deadline for manuscript submissions: 30 June 2024 | Viewed by 2751

Special Issue Editors

Dr. Anmin Liu

E-Mail Website
Guest Editor
State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Panjin 124221, China
Interests: electrocatalysis; energy storage; DFT calculations; carbon dioxide reduction; MXene
Dr. Xuefeng Ren

E-Mail Website
Guest Editor
School of Ocean Science and Technology, Dalian University of Technology, Panjin 124221, China
Interests: electrocatalysis; fuel cells; DFT calculations; oxygen reduction reaction

Special Issue Information

Dear Colleagues,

Catalysis plays a prominent role in the development of alternative energy sources. Catalytic reactions are of fundamental importance in energy storage and conversion. The development of more active catalysts is essential for these applications. The knowledge of catalytic reaction mechanisms is crucial in understanding the functioning of catalysts. In many technological processes, catalytic activity is limited and the specific reaction mechanisms are not fully understood; thus, the knowledge of reaction mechanisms can help to better design catalysts considering more effective catalyst development and deep discussions regarding catalytic reaction mechanisms are urgently needed. The theoretical and computational approach is more economical, time-saving, and effective than conventional experiments. Experimental kinetic research as well as theoretical and computational studies of catalytic reaction dynamics are crucial for understanding their mechanisms and the observed reaction efficiencies, which would contribute to a better design of catalysts. The use of advanced experimental techniques and modern theoretical methods are applied to elucidate catalytic reaction mechanisms and exploit better catalysts.

Dr. Anmin Liu
Dr. Xuefeng Ren
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

  • catalytic reaction
  • mechanisms
  • design better catalysts
  • theoretical and computational studies
  • prediction
  • experimental methods

Published Papers (2 papers)

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Research

14 pages, 7130 KiB  
Article
Density Functional Theory Study of CuAg Bimetal Electrocatalyst for CO2RR to Produce CH3OH
by Sensen Xue, Xingyou Liang, Qing Zhang, Xuefeng Ren, Liguo Gao, Tingli Ma and Anmin Liu
Catalysts 2024, 14(1), 7; https://0-doi-org.brum.beds.ac.uk/10.3390/catal14010007 - 20 Dec 2023
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Abstract
Converting superfluous CO2 into value-added chemicals is regarded as a practical approach for alleviating the global warming problem. Powered by renewable electricity, CO2 reduction reactions (CO2RR) have attracted intense interest owing to their favorable efficiency. Metal catalysts exhibit high [...] Read more.
Converting superfluous CO2 into value-added chemicals is regarded as a practical approach for alleviating the global warming problem. Powered by renewable electricity, CO2 reduction reactions (CO2RR) have attracted intense interest owing to their favorable efficiency. Metal catalysts exhibit high catalytic efficiency for CO2 reduction. However, the reaction mechanisms have yet to be investigated. In this study, CO2RR to CH3OH catalyzed by CuAg bimetal is theoretically investigated. The configurations and stability of the catalysts and the reaction pathway are studied. The results unveil the mechanisms of the catalysis process and prove the feasibility of CuAg clusters as efficient CO2RR catalysts, serving as guidance for further experimental exploration. This study provides guidance and a reference for future work in the design of mixed-metal catalysts with high CO2RR performance. Full article
(This article belongs to the Special Issue Theoretical and Computational Studies of Catalytic Reactions)
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18 pages, 9927 KiB  
Article
Evidence of a Wheland Intermediate in Carboxylate-Assisted C(sp2)−H Activation by Pd(IV) Active Catalyst Species Studied via DFT Calculations
by Ji Eun Park and Youn K. Kang
Catalysts 2023, 13(4), 724; https://0-doi-org.brum.beds.ac.uk/10.3390/catal13040724 - 11 Apr 2023
Viewed by 1262
Abstract
Evidence of a Wheland intermediate in carboxylate-assisted C−H activation was found using DFT calculations when the Pd(IV) catalyst species was postulated as the active catalyst species (ACS). In order to delineate the reaction mechanism of Pd-catalyzed bisarylation of 3-alkylbenzofuran, five hypothetical catalyst species, [...] Read more.
Evidence of a Wheland intermediate in carboxylate-assisted C−H activation was found using DFT calculations when the Pd(IV) catalyst species was postulated as the active catalyst species (ACS). In order to delineate the reaction mechanism of Pd-catalyzed bisarylation of 3-alkylbenzofuran, five hypothetical catalyst species, [Pd(OAc)(PMe3)(Ph)] (I), [Pd(OAc)2] (II), [Pd(OAc)2(PMe3)] (III), [Pd(OAc)2(Ph)]+ (IV) and [Pd(OAc)2(PMe3)(Ph)]+ (V) were tested as potential ACS candidates. The catalyst species I, previously reported as an ACS in the context of ambiphilic metal−ligand assistance or a concerted metalation-deprotonation mechanism, was unsuccessful, with maximum activation barriers (ΔG‡max) for the C(sp2)−H and C(sp3)−H activations of 33.3 and 51.4 kcal/mol, respectively. The ΔG‡max values for the C(sp2)−H and C(sp3)−H activations of II−V were 23.8/28.7, 32.0/49.6, 10.9/10.9, and 36.0/36.0 kcal/mol, respectively, indicating that ACS is likely IV. This catalyst species forms an intermediate state (IV_1) before proceeding to the transition state (IV_TS1,2) for C(sp2)−H activation, in which C(2) atom of 3-methylbenzofuran has a substantial σ-character. The degree of σ-character of the IV_1 state was further evaluated quantitatively in terms of geometric parameters, partial charge distribution, and activation strain analysis. The analysis results support the existence of a Wheland intermediate, which has long been recognized as the manifestation of the electrophilic aromatic substitution mechanism yet never been identified computationally. Full article
(This article belongs to the Special Issue Theoretical and Computational Studies of Catalytic Reactions)
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