Catalytic Oxygen Activation on Helical Gold Nanowires
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- 作者：Jianhui Yang ; Bo Li ; Qiuju Zhang ; Wai-leung Yim ; Liang Chen
- 刊名：The Journal of Physical Chemistry C
- 出版年：2012
- 出版时间：May 24, 2012
- 年：2012
- 卷：116
- 期：20
- 页码：11189-11194
- 全文大小：450K
- 年卷期：v.116,no.20(May 24, 2012)
- ISSN：1932-7455
文摘
Oxygen activation on one-dimensional (1D) gold nanotube T(6,0) and nanowire W6-1 was investigated using first principles density functional methods (DFT). It is found that the oxygen adsorption strength on T(6,0) is unexpectedly weak, whereas W6-1 with inner Au鈥揂u bonds is more active for O2 adsorption. To further promote the catalyzed oxygen activation, we proposed and evaluated two working strategies, including imposing a small strain along the axial direction and doping alien transition metal (TM) atoms. Specifically, 4% compression or doping Pt atoms can decrease the O2 dissociation barriers from 0.85 eV to a more desired 0.6 eV. The analysis of electronic structures and charge density difference revealed that the inner Au鈥揟M bond can decrease the filling degree of the Au-dz2 orbital and, thus, improve the oxygen activity.