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 8569
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Special Issue Editors
Interests: quantum chemical modeling -based methods; nano-transition metals; noble metals; bimetallic catalysts; dynamics at interfaces; segregation, adsorption inducing restructuration; reactivity.
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
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Keywords
- nanoparticles
- transition metal catalysts
- heterogeneous catalysis
- dynamics
- interfaces
- reactivity
- structural changes
- reactive conditions
- quantum chemistry
- catalyst characterization
- catalyst synthesis
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