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Journals
Catalysts
Special Issues
Reactivity and Structural Dynamics of Catalysts
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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: closed (31 January 2023) | Viewed by 7634

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 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

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

Published Papers (4 papers)

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Research

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11 pages, 4222 KiB  
Article
Equilibrium Shapes of Ag, Ni, and Ir Nanoparticles under CO Conditions
by Meng Zhang, Yu Han, Wenwu Xu, Beien Zhu and Yi Gao
Catalysts 2023, 13(1), 146; https://0-doi-org.brum.beds.ac.uk/10.3390/catal13010146 - 08 Jan 2023
Viewed by 1158
Abstract
Metal nanoparticles are widely used in catalysis by virtue of their excellent physicochemical properties, which are closely related to their morphology. In this work, we predict the reshaping of Ag, Ni, and Ir metal nanoparticles under a CO atmosphere using the recently proposed [...] Read more.
Metal nanoparticles are widely used in catalysis by virtue of their excellent physicochemical properties, which are closely related to their morphology. In this work, we predict the reshaping of Ag, Ni, and Ir metal nanoparticles under a CO atmosphere using the recently proposed multiscale structure reconstruction model. In the low-pressure environment, temperature has little effect on the structures of Ag nanoparticles. However, the structures of Ag nanoparticles will change significantly in high- and low-temperature environments. Ni and Ir nanoparticles are greatly affected by the environment due to their stronger interactions with CO. This study demonstrates the structural changes of Ag, Ni, and Ir nanoparticles under different pressures and temperatures, providing theoretical guidance for in situ experiments and the rational design of nanocatalysts. Full article
(This article belongs to the Special Issue Reactivity and Structural Dynamics of Catalysts)
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15 pages, 5762 KiB  
Article
Single Metal Atoms Embedded in the Surface of Pt Nanocatalysts: The Effect of Temperature and Hydrogen Pressure
by Qing Wang, Beien Zhu, Frederik Tielens and Hazar Guesmi
Catalysts 2022, 12(12), 1669; https://0-doi-org.brum.beds.ac.uk/10.3390/catal12121669 - 19 Dec 2022
Cited by 2 | Viewed by 1485
Abstract
Embedding energetically stable single metal atoms in the surface of Pt nanocatalysts exposed to varied temperature (T) and hydrogen pressure (P) could open up new possibilities in selective and dynamical engineering of alloyed Pt catalysts, particularly interesting for hydrogenation reactions. In this work, [...] Read more.
Embedding energetically stable single metal atoms in the surface of Pt nanocatalysts exposed to varied temperature (T) and hydrogen pressure (P) could open up new possibilities in selective and dynamical engineering of alloyed Pt catalysts, particularly interesting for hydrogenation reactions. In this work, an environmental segregation energy model is developed to predict the stability and the surface composition evolution of 24 Metal M-promoted Pt surfaces (with M: Cu, Ag, Au, Ni, Pd, Co, Rh and Ir) under varied T and P. Counterintuitive to expectations, the results show that the more reactive alloy component (i.e., the one forming the strongest chemical bond with the hydrogen) is not the one that segregates to the surface. Moreover, using DFT-based Multi-Scaled Reconstruction (MSR) method and by extrapolation of M-promoted Pt nanoparticles (NPs), the shape dynamics of M-Pt are investigated under the same ranges of T and P. The results show that under low hydrogen pressure and high temperature ranges, Ag and Au—single atoms (and Cu to a less extent) are energetically stable on the surface of truncated octahedral and/or cuboctahedral shaped NPs. This indicated that coinage single-atoms might be used to tune the catalytic properties of Pt surface under hydrogen media. In contrast, bulk stability within wide range of temperature and pressure is predicted for all other M-single atoms, which might act as bulk promoters. This work provides insightful guides and understandings of M-promoted Pt NPs by predicting both the evolution of the shape and the surface compositions under reaction gas condition. Full article
(This article belongs to the Special Issue Reactivity and Structural Dynamics of Catalysts)
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12 pages, 2366 KiB  
Article
A Mechanistic Study of Methanol Steam Reforming on Ni2P Catalyst
by Abdulrahman Almithn and Zaid Alhulaybi
Catalysts 2022, 12(10), 1174; https://0-doi-org.brum.beds.ac.uk/10.3390/catal12101174 - 05 Oct 2022
Cited by 6 | Viewed by 1913
Abstract
Methanol steam reforming (MSR) is a promising technology for on-board hydrogen production in fuel cell applications. Although traditional Cu-based catalysts demonstrate high catalytic activity and selectivity towards CO2 relative to CO, which is produced via methanol decomposition, they suffer from poor thermal [...] Read more.
Methanol steam reforming (MSR) is a promising technology for on-board hydrogen production in fuel cell applications. Although traditional Cu-based catalysts demonstrate high catalytic activity and selectivity towards CO2 relative to CO, which is produced via methanol decomposition, they suffer from poor thermal stability and rapid coke formation. Nickel phosphides have been widely investigated in recent years for many different catalytic reactions owing to their remarkable activity and selectivity, as well as their low cost. In this work, we present a mechanistic study of methanol decomposition and MSR pathways on Ni2P using density functional theory (DFT) calculations. DFT-predicted enthalpic barriers indicate that MSR may compete with methanol decomposition on Ni2P, in contrast to other transition metals (e.g., Pt, Pd, and Co) which primarily decompose methanol into CO. The formaldehyde intermediate (CH2O*) can react with co-adsorbed hydroxyl (OH*) from water dissociation to produce H2COOH* which then undergoes subsequent dehydrogenation steps to produce CO2 via H2COOH*→ HCOOH* → HCOO* → CO2. We also examined the conversion of CO into CO2 via the water–gas shift (WGS) reaction, but we ruled out this pathway because it exhibits high activation barriers on Ni2P. These findings suggest that Ni2P is a promising new catalyst for MSR. Full article
(This article belongs to the Special Issue Reactivity and Structural Dynamics of Catalysts)
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Review

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10 pages, 867 KiB  
Review
Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis
by Kevin Rossi, Tzonka Mineva, Jean-Sebastien Filhol, Frederik Tielens and Hazar Guesmi
Catalysts 2022, 12(1), 52; https://0-doi-org.brum.beds.ac.uk/10.3390/catal12010052 - 04 Jan 2022
Viewed by 2072
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)
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