Metadynamics simulations reveal alloying-dealloying processes for bimetallic PdGa nanoparticles under CO<sub>2</sub> hydrogenation-Reference-Cited by-同舟云学术

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Metadynamics simulations reveal alloying-dealloying processes for bimetallic PdGa nanoparticles under CO₂ hydrogenation

Published:2024 Issue:13 Volume:15 Page:4871-4880
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Baumgärtner Julian F.¹^ORCID,Müller Andreas¹,Docherty Scott R.¹^ORCID,Comas-Vives Aleix²³^ORCID,Payard Pierre-Adrien⁴^ORCID,Copéret Christophe¹^ORCID

Affiliation:

1. Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland

2. Institute of Materials Chemistry, TU Wien, 1060 Vienna, Austria

3. Department of Chemistry, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Catalonia, Spain

4. Université de Lyon, Université Claude Bernard Lyon I, CNRS, INSA, CPE, UMR 5246, ICBMS, 1 rue Victor Grignard, F-69622 Villeurbanne cedex, France

Abstract

A combination of ab initio molecular dynamics/metadynamics and in situ spectroscopy reveal the structural response of mono- and bimetallic nanoparticles to adsorbates under various conditions relevant to the hydrogenation of carbon dioxide.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D4SC00484A

Reference108 articles.

1. The past, present and future of heterogeneous catalysis

2. Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles

3. Applied Catalysis: A Predictive Socioeconomic History

4. Catalytic processes in vitamins synthesis and production

5. Surface Segregation in Bimetallic Nanoparticles: A Critical Issue in Electrocatalyst Engineering

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