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

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Title
Stable AA-Stacked Pt Nanoclusters Supported on Graphene/Ru(0001) and the Selective Catalysis: A Theoretical Study
Author(s)
Ding Yi; Wen Zhao; Feng Ding
Publication Date
2019-05
Journal
ACS APPLIED NANO MATERIALS, v.2, no.5, pp.2921 - 2925
Publisher
AMER CHEMICAL SOC
Abstract
© 2019 American Chemical Society.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
URI
https://pr.ibs.re.kr/handle/8788114/7190
ISSN
2574-0970
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > Journal Papers (저널논문)
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