Special Issue "10th Anniversary of Catalysts: Achievements in Computational Catalysis Techniques and Applications"

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

Deadline for manuscript submissions: closed (31 December 2021).

Special Issue Editors

Prof. Dr. C. Heath Turner
E-Mail Website
Guest Editor
Department of Chemical and Biological Engineering, The University of Alabama, Box 870203, Tuscaloosa, AL 35487, USA
Interests: computational catalysis; DFT calculations; kinetic Monte Carlo simulations; electrocatalysis; adsorption; porous materials; interfacial catalysis; nanoparticle synthesis; polymeric membranes; separations
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Tibor Szilvási
E-Mail Website
Guest Editor
Department of Chemical and Biological Engineering, The University of Alabama, Box 870203, Tuscaloosa, Alabama 35487, USA
Interests: computational catalysis; electronic structure calculations; molecular simulations; liquid crystals; interfacial phenomena; materials for energy applications
Prof. Dr. Wei An
E-Mail Website
Guest Editor
College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Songjiang District, Shanghai 201620, China
Interests: computational catalysis; electrocatalysis; biooils upgrading reactions; CO2 reduction reaction; oxygen reduction reaction; DFT calculations
Prof. Dr. Yaqiong Su
E-Mail Website1 Website2
Guest Editor
School of Chemistry, Xi’an Jiaotong University, Xi’an, China
Interests: computational chemistry; density functional theory; molecular dynamics simulation; machine learning; heterogeneous catalysis; energy catalytic materials; single-atom catalysis

Special Issue Information

Dear Colleagues,

 In 2021, Catalysts will reach a significant milestone in its history by welcoming its tenth anniversary. In order to celebrate this special occasion, we will be launching a Special Issue in the Computational Catalysis subsection entitled “10th Anniversary of Catalysts: Achievements in Computational Catalysis Techniques and Applications.” We will be editing a Special Issue of comprehensive reviews and particularly impactful original articles. Computational catalysis has emerged as one of the fastest growing research fields in the last decade, and it now represents a critical tool for the analysis of chemical mechanisms and active sites. As the field of computational catalysis continues to expand, the gap between models and reality is beginning to narrow. We are particularly interested in articles that investigate the secondary effects influencing catalysis and reaction mechanisms. This includes the role of structural defects, the solvation environment or neighbor-neighbor effects, deactivation events, and work that incorporates system features encountered at finite temperatures. Furthermore, we are interested in new techniques and applications that enable extended time scale analyses, as well as high throughput screening techniques that involve machine learning or descriptor-based protocols.

We would like to thank all our Editorial Board Members, Editors, Reviewers, and Authors for their great contributions and continuous support over the last decade. Please help us to celebrate our 10th Anniversary and participate by submitting your work to this Special Issue.

Prof. Dr. C. Heath Turner
Prof. Dr. Tibor Szilvási
Prof. Dr. Wei An
Prof. Dr. Yaqiong Su
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 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 2200 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

  • Ab initio
  • Density-functional theory
  • Reaction mechanism
  • Computations
  • Modeling
  • Kinetic Monte Carlo
  • Machine learning
  • Deactivation
  • Electrocatalysis
  • Screening

Published Papers (2 papers)

Order results
Result details
Select all
Export citation of selected articles as:

Research

Article
Cu/O Frustrated Lewis Pairs on Cu Doped CeO2(111) for Acetylene Hydrogenation: A First-Principles Study
Catalysts 2022, 12(1), 74; https://0-doi-org.brum.beds.ac.uk/10.3390/catal12010074 - 10 Jan 2022
Viewed by 112
Abstract
In this work, the H2 dissociation and acetylene hydrogenation on Cu doped CeO2(111) were studied using density functional theory calculations. The results indicated that Cu doping promotes the formation of oxygen vacancy (Ov) which creates Cu/O and Ce/O [...] Read more.
In this work, the H2 dissociation and acetylene hydrogenation on Cu doped CeO2(111) were studied using density functional theory calculations. The results indicated that Cu doping promotes the formation of oxygen vacancy (Ov) which creates Cu/O and Ce/O frustrated Lewis pairs (FLPs). With the help of Cu/O FLP, H2 dissociation can firstly proceed via a heterolytic mechanism to produce Cu-H and O-H by overcoming a barrier of 0.40 eV. The H on Cu can facilely migrate to a nearby oxygen to form another O-H species with a barrier of 0.43 eV. The rate-determining barrier is lower than that for homolytic dissociation of H2 which produces two O-H species. C2H2 hydrogenation can proceed with a rate-determining barrier of 1.00 eV at the presence of Cu-H and O-H species., While C2H2 can be catalyzed by two O-H groups with a rate-determining barrier of 1.06 eV, which is significantly lower than that (2.86 eV) of C2H2 hydrogenated by O-H groups on the bare CeO2(111), showing the high activity of Cu doped CeO2(111) for acetylene hydrogenation. In addition, the rate-determining barrier of C2H4 further hydrogenated by two O-H groups is 1.53 eV, much higher than its desorption energy (0.72 eV), suggesting the high selectivity of Cu doped CeO2(111) for C2H2 partial hydrogenation. This provides new insights to develop effective hydrogenation catalysts based on metal oxide. Full article
Show Figures

Figure 1

Article
Catalytic Performance of Cycloalkyl-Fused Aryliminopyridyl Nickel Complexes toward Ethylene Polymerization by QSPR Modeling
Catalysts 2021, 11(8), 920; https://0-doi-org.brum.beds.ac.uk/10.3390/catal11080920 - 29 Jul 2021
Viewed by 671
Abstract
Quantitative structure–property relationship (QSPR) modeling is performed to investigate the role of cycloalkyl-fused rings on the catalytic performance of 46 aryliminopyridyl nickel precatalysts. The catalytic activities for nickel complexes in ethylene polymerization are well-predicted by the obtained 2D-QSPR model, exploring the main contribution [...] Read more.
Quantitative structure–property relationship (QSPR) modeling is performed to investigate the role of cycloalkyl-fused rings on the catalytic performance of 46 aryliminopyridyl nickel precatalysts. The catalytic activities for nickel complexes in ethylene polymerization are well-predicted by the obtained 2D-QSPR model, exploring the main contribution from the charge distribution of negatively charged atoms. Comparatively, 3D-QSPR models show better predictive and validation capabilities than that of 2D-QSPR for both catalytic activity (Act.) and the molecular weight of the product (Mw). Three-dimensional contour maps illustrate the predominant effect of a steric field on both catalytic properties; smaller sizes of cycloalkyl-fused rings are favorable to Act.y, whereas they are unfavorable to Mw. This study may provide assistance in the design of a new nickel complex with high catalytic performance. Full article
Show Figures

Graphical abstract

Back to TopTop