English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Interaction of platinum nanoparticles with graphitic carbon structures: A computational study

Schneider, W. B., Benedikt, U., & Auer, A. A. (2013). Interaction of platinum nanoparticles with graphitic carbon structures: A computational study. ChemPhysChem, 14(13), 2984-2989. doi:10.1002/cphc.201300375.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0001-D525-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-D526-4
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Schneider, Wolfgang B.1, 2, Author              
Benedikt, Udo1, Author              
Auer, Alexander Adalbert1, Author              
Affiliations:
1Department of Theoretical Chemistry, Max-Planck-Institut für Chemische Energiekonversion, Stiftstraße 34-36, D-45470 Mülheim an der Ruhr, Germany, ou_persistent13              
2Atomistic Modelling, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863350              

Content

show
hide
Free keywords: -
 Abstract: The interaction of platinum nanoparticles from a size of a few atoms up to 1 nm with extended carbon structures is studied by using quantum chemical methods. The aim is to obtain a deeper insight into the basic interactions between metal particles and carbon structures. For this purpose focus is placed on the type and strength of the interactions as well as the possibility to increase the adhesive forces by introducing chemical modifications (linker atoms) and defect sites or distortions of the support. The calculations show that there is a transition between an interaction with covalent character for smaller clusters and a dispersion-dominated interaction for larger particles. Furthermore, introduced linker atoms increase the covalent character of the interactions but also increase the distance between the cluster and the support, thereby leading to a lower interaction energy. This has implications for the design of chemical linkers or surface modifications to improve the durability of catalyst systems. Support groups: The interaction of platinum nanoparticles and graphene-like support structures (e.g. C96H24) is dominated by dispersion interaction (see picture). Covalent contributions to the interaction energy, Eint, are found only for clusters with fewer than 20 atoms. Defects in the support as well as the substitution of carbon by heteroatoms lead to an increased covalent contribution to the interaction. © 2013 WILEY-VCH Verlag GmbH amp; Co. KGaA, Weinheim.

Details

show
hide
Language(s): eng - English
 Dates: 2013-09-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1002/cphc.201300375
BibTex Citekey: Schneider20132984
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: ChemPhysChem
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: - Volume / Issue: 14 (13) Sequence Number: - Start / End Page: 2984 - 2989 Identifier: ISSN: 1439-4235
CoNE: /journals/resource/954925409790