KIT | KIT-Bibliothek | Impressum | Datenschutz

In silico characterization of nanoparticles

Kirchhoff, Björn; Jung, Christoph 1; Gaissmaier, Daniel 1; Braunwarth, Laura; Fantauzzi, Donato; Jacob, Timo 1
1 Helmholtz-Institut Ulm (HIU), Karlsruher Institut für Technologie (KIT)

Abstract:

Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites. NP catalysts are, in principle, also highly tunable: even small changes to the NP size or surface facet composition, doping with heteroatoms, or changes of the supporting material can significantly alter their physicochemical properties. Because synthesis of size- and shape-controlled NP catalysts is challenging, the ability to computationally predict the most favorable NP structures for a catalytic reaction of interest is an in-demand skill that can help accelerate and streamline the material optimization process. Fundamentally, simulations of NP model systems present unique challenges to computational scientists. Not only must considerable methodological hurdles be overcome in performing calculations with hundreds to thousands of atoms while retaining appropriate accuracy to be able to probe the desired properties. Also, the data generated by simulations of NPs are typically more complex than data from simulations of, for example, single crystal surface models, and therefore often require different data analysis strategies. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000159123
Veröffentlicht am 05.07.2023
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 17.05.2023
Sprache Englisch
Identifikator ISSN: 1463-9076, 1463-9084
KITopen-ID: 1000159123
HGF-Programm 38.02.02 (POF IV, LK 01) Components and Cells
Erschienen in Physical Chemistry Chemical Physics
Verlag Royal Society of Chemistry (RSC)
Band 25
Heft 19
Seiten 13228–13243
Nachgewiesen in Scopus
Dimensions
Web of Science
KIT – Die Forschungsuniversität in der Helmholtz-Gemeinschaft
KITopen Landing Page