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Stable-AA-Stacked Pt Nanoclusters Supported on Graphene/Ru (0001) and the Selective Catalysis: A Theoretical Study

Author(s)
Yi, DingZhao, WenDing, Feng
Issued Date
2019-02
DOI
10.1021/acsanm.9b00359
URI
https://scholarworks.unist.ac.kr/handle/201301/30689
Fulltext
https://pubs.acs.org/doi/10.1021/acsanm.9b00359
Citation
ACS APPLIED NANO MATERIALS, v.2, no.5, pp.2921 - 2925
Abstract
Most metals with close packed atomic arrangements have been found to adopt ABC- or AB-stacking, since this arrangement affords the largest possible coordination number of 12. Here, based on first-principles calculations, we report for the first time the predicted high stability of AA-stacked Pt nanoclusters when supported on a graphene/Ru(0001) surface. Our theoretical analysis reveals that this unusual AA stacking is favored due to chemical bonding between Pt atoms and graphene on Ru(0001) surface, where vertically aligned pz orbitals of C atoms tend to hybridize with the dz2 orbitals of the Pt atoms in the bottom most layer in the cluster. Consequently, dz2–dz2 bonding between Pt layers is induced, leading to AA-stacking sequence in the Pt nanoclusters. Further analysis proves that these supported AA-stacked Pt clusters interact with adsorbed molecules or radicals in different strength and can, therefore, serve as high-selectivity catalysts for various applications.
Publisher
AMER CHEMICAL SOC
ISSN
2574-0970
Keyword (Author)
AA stackingcatalysisDFTnanoclustertemplated growth

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