Theoretical Modeling of Catalytic Processes: Challenges, Applications and Perspectives

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

Deadline for manuscript submissions: closed (10 February 2022) | Viewed by 3060

Special Issue Editors

Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany
Interests: photophysics; photochemistry; excited states of molecules; photosensitizers; density functional theory; photocatalysis; nanoparticles in catalysis; theoretical catalysis
Institute for Thermal Separation Processes, Hamburg University of Technology, 21073 Hamburg, Germany
Interests: aerogels; soft matter; coarse-grained modeling; cryoprocesses
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear colleagues,

Catalysis remains an actively developing field of science with numerous applications in industry, medicine and everyday life. Assistance from the theory side is often needed to gain a detailed understanding of underlying processes of catalytic processes, optimize them, and suggest possible development directors.

This Special Issue is devoted to capabilities and perspectives of theoretical approaches in catalysis ranging from atom-resolved quantum chemistry to macroscopic models. Our aim is to highlight recent developments and new advancements in this rapidly growing field. Contributions from all fields of catalysis are welcome, including homogeneous, heterogeneous, photo- and electrocatalysis, as well as biocatalytic systems. The potential topics include but are not limited to: 

- Modeling of photocatalytic transition metal complexes;

- Theoretical approaches to surfaces and interfaces in catalysis;

- Nanoparticles as catalysts;

- Mass and heat transfer problems in catalysis;

- Coarse-grained and hybrid modeling of catalytic processes.

Dr. Olga S. Bokareva
Prof. Dr. Pavel Gurikov
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

  • Computational catalysis
  • Molecular modeling
  • Photocatalytic complexes
  • Kinetics and heat transfer
  • Coarse-grained and hybrid models

Published Papers (1 paper)

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

Research

16 pages, 678 KiB  
Article
A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase
by Gustavo Cárdenas, Philipp Marquetand, Sebastian Mai and Leticia González
Catalysts 2021, 11(4), 493; https://0-doi-org.brum.beds.ac.uk/10.3390/catal11040493 - 13 Apr 2021
Cited by 8 | Viewed by 2282
Abstract
We present a molecular mechanics force field in AMBER format for the mixed-valence manganese vanadium oxide cluster [Mn4V4O17(OAc)3]3—a synthetic analogue of the oxygen-evolving complex that catalyzes the water oxidation reaction in photosystem [...] Read more.
We present a molecular mechanics force field in AMBER format for the mixed-valence manganese vanadium oxide cluster [Mn4V4O17(OAc)3]3—a synthetic analogue of the oxygen-evolving complex that catalyzes the water oxidation reaction in photosystem II—with parameter sets for two different oxidation states. Most force field parameters involving metal atoms have been newly parametrized and the harmonic terms refined using hybrid quantum mechanics/molecular mechanics reference simulations, although some parameters were adapted from pre-existing force fields of vanadate cages and manganese oxo dimers. The characteristic Jahn–Teller distortions of d4 MnIII ions in octahedral environments are recovered by the force field. As an application, the developed parameters have been used to calculate the redox potential of the [MnIIIMn3IV] ⇌ [Mn4IV]+e half-reaction in acetonitrile by means of Marcus theory. Full article
Show Figures

Graphical abstract

Back to TopTop