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: 15 July 2021.

Special Issue Editors

Prof. Dr. C. Heath Turner
Website
Guest Editor
Department of Chemical and Biological Engineering, The University of Alabama, Box 870203, Tuscaloosa, Alabama 35487, USA
Interests: computational catalysis; DFT calculations; kinetic Monte Carlo simulations; electrocatalysis; adsorption; porous materials; interfacial catalysis; nanoparticle synthesis; polymeric membranes; separations
Special Issues and Collections in MDPI journals
Prof. Dr. Tibor Szilvási
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
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

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
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 2000 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

This special issue is now open for submission.
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