Special Issue "Reactivity and Structural Dynamics of Transition-Metal Nano-Catalysts"

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

Deadline for manuscript submissions: 10 December 2021.

Special Issue Editors

Dr. Hazar Guesmi
E-Mail Website
Guest Editor
Institut Charles Gerhardt Montpellier, 34090 Montpellier, France
Interests: quantum chemical modeling -based methods; nano-transition metals; noble metals; bimetallic catalysts; dynamics at interfaces; segregation, adsorption inducing restructuration; reactivity.
Prof. Dr. Frederik Tielens
E-Mail Website
Guest Editor
General Chemistry (ALGC), Materials Modelling Group, Vrije Universiteit Brussels, 1050 Brussels, Belgium
Interests: density functional theory (DFT); silica-based materials; noble metals; bio- and biological materials; theoretical chemistry; computational chemistry; materials characterization at the atomic/molecular level
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Transition-metal nanostructured catalysts typically operate under high pressure and high-temperature conditions, and these reactive environments may substantially influence their morphology and surface composition and change their reactivity. However, the current understanding of catalytic properties of these catalysts is generally based on simplified models with a static surface, where the structural dynamics of interfaces with liquid or gas is neglected and no account is taken for possible modification during the reaction. This serious drawback may prevent a reliable description of catalysts’ reactivity that mainly depends on the configuration of the surface. Today, investigating the equilibrium structure of catalysts in a reactive environment is still barely studied and remains an extremely challenging task. In this Special Issue, we want to focus on the recent experimental and theoretical works dedicated to the description and the prediction of the reactivity and the structural dynamics of transition metal nanocatalysts under reactive environments.

Dr. Hazar Guesmi
Prof. Dr. Frederik Tielens
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.


  • nanoparticles
  • transition metal catalysts
  • heterogeneous catalysis
  • dynamics
  • interfaces
  • reactivity
  • structural changes
  • reactive conditions
  • quantum chemistry
  • catalyst characterization
  • catalyst synthesis

Published Papers

This special issue is now open for submission, see below for planned papers.

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.

Tentative title: Realistic modelling of dynamics at interfaces relevant to heterogeneous catalysis

Article type: short review 

Abstract: The development of computational hardwares and softwares, together with the emergence of resource-efficient method is determining a revolution in the simulations of complex and realistic processes of interest to catalysts. The aim of this short review is to offer the reader a bird-eye view on the state-of-the-art methods which allow the realistic simulation of dynamical phenomena at interfaces. A particular focus will be directed to investigations on interfaces relevant to metallic heterogeneous catalysts, namely, the catalyst-solvent, the catalyst-support, and catalyst-ligand interfaces.

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