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Stable Pt clusters anchored to monovacancies on graphene sheets

Published online by Cambridge University Press:  09 October 2017

Bharat K. Medasani Open the ORCID record for Bharat K. Medasani [Opens in a new window] ,
Jun Liu  and
Maria L. Sushko
Bharat K. Medasani
Affiliation:
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland WA 99354, USA
Jun Liu
Affiliation:
Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland WA 99354, USA
Maria L. Sushko*
Affiliation:
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland WA 99354, USA
*
Address all correspondence to Maria L. Sushko at maria.sushko@pnnl.gov
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Abstract

First principles simulations and global optimization predict new mode of binding of Pt clusters with defects on graphene that significantly enhances their stability. Pt clusters were found to firmly bind to monovacancies in configuration transacting the vacancy site, while retaining the integrity of the cluster. Diffusion calculations support tight anchoring of Pt cluster to monovacancy. Pt cluster adsorbed on pristine graphene or other common defects exhibit a different mode of adsorption and only decorate one side of graphene. This study reveals strong influence of defect chemistry on the structure and mobility of Pt nanoclusters adsorbed on graphene and have important implications for catalytic and gas sensing applications.

Type
Research Letters
Information
MRS Communications , Volume 7 , Issue 4 , December 2017 , pp. 891 - 895
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Copyright
Copyright © Materials Research Society 2017 

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