Special Issue "Reactivity and Structural Dynamics of Catalysts"

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

Deadline for manuscript submissions: 30 November 2022 | Viewed by 1148

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,

Metallic catalysts typically operate under high-pressure and high-temperature conditions, and these reactive environments may substantially influence their morphology and surface composition as well as change their reactivity. However, the current understanding of the 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 are neglected and possible modifications during the reaction are not taken into account. This serious drawback may prevent a reliable description of catalysts’ reactivity, which 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 prediction of the reactivity and/or the structural dynamics of transition metal metallic catalysts 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 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 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

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

Published Papers (1 paper)

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

Review

Review
Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis
Catalysts 2022, 12(1), 52; https://doi.org/10.3390/catal12010052 - 04 Jan 2022
Viewed by 607
Abstract
The focus of this short review is directed towards investigations of the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reaction—namely, the metal–gas, metal–liquid, and metal–support interfaces. Indeed, it is of considerable interest to know how a metal catalyst [...] Read more.
The focus of this short review is directed towards investigations of the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reaction—namely, the metal–gas, metal–liquid, and metal–support interfaces. Indeed, it is of considerable interest to know how a metal catalyst surface responds to gas or liquid adsorption under reaction conditions, and how its structure and catalytic properties evolve as a function of its interaction with the support. This short review aims to offer the reader a birds-eye view of state-of-the-art methods that enable more realistic simulation of dynamical phenomena at nanostructured interfaces by exploiting resource-efficient methods and/or the development of computational hardware and software. Full article
(This article belongs to the Special Issue Reactivity and Structural Dynamics of Catalysts)
Show Figures

Figure 1

Back to TopTop