Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches

Molecules

Takashi Yumura¹  Tatsuya Awano¹  Hisayoshi Kobayashi¹ 

[1]¹Department of Chemistry and Materials Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan[2] height:6px

[3]"> ²Nagasaki Institute of Applied Science, 536 Aba-machi, Nagasaki 851-0193, Japan

关键词: density functional theory;    graphene;    cluster;    catalyst;    spin state;   

DOI  :  10.3390/molecules17077941

来源: mdpi

【 摘 要 】

Density functional theory calculations found that spin density distributions of platinum clusters adsorbed on nanometer-size defective graphene patches with zigzag edges deviate strongly from those in the corresponding bare clusters, due to strong Pt-C interactions. In contrast, platinum clusters on the pristine patch have spin density distributions similar to the bare cases. The different spin density distributions come from whether underlying carbon atoms have radical characters or not. In the pristine patch, center carbon atoms do not have spin densities, and they cannot influence radical characters of the absorbed cluster. In contrast, radical characters appear on the defective sites, and thus spin density distributions of the adsorbed clusters are modulated by the Pt-C interactions. Consequently, characters of platinum clusters adsorbed on the sp² surface can be changed by introducing vacancy-type defects.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.