Interplay between oxidized monovacancy and nitrogen doping in graphene
Hou, Z.*; Shu, D.-J.*; Chai, G.-L.*; 池田 隆司; 寺倉 清之*
Hou, Z.*; Shu, D.-J.*; Chai, G.-L.*; Ikeda, Takashi; Terakura, Kiyoyuki*
In most of the N-doped graphene which attracts strong attention in the context of precious-metal free catalysts and nanoelectronics, the oxygen content is generally higher than or at least comparable to the nitrogen content. We perform density functional theory calculations to study the interplay of oxidized monovacancies and the nitrogen doping, motivated by the fact that MV is more frequently observed and more chemically active than divacancy and Stone-Wales defect. We determine the phase diagrams of un-doped and nitrogen-doped oxidized MVs as a function of temperature and partial pressure of O$$_{2}$$ and H$$_{2}$$ gases. The modification of the electronic structure of MV by oxidation and N doping is studied. Our results show that the ether group is a common component in stable configurations of oxidized MVs. Most of the stable configurations of oxidized MVs do not induce any carriers.
使用言語 : English
掲載資料名 : Journal of Physical Chemistry C
: 118
: 34
ページ数 : p.19795 - 19805
発行年月 : 2014/08
出版社名 : American Chemical Society
特許データ :
論文URL :
キーワード : graphene; nitrogen doping; monovacancy
使用施設 :
広報プレスリリース :
受委託・共同研究相手機関 :
登録番号 : AA20140263
抄録集掲載番号 : 42001092
論文投稿番号 : 14736
Accesses  (From Jun. 2, 2014)
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