Adsorption and dissociation of O2 on Ni-doped (5, 5) SWCNT: A DFT study
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- 作者：Xiaodong Lia ; Liangliang Liub ; Mingguang Wanga ; Zhu Wanga ; wangz@whu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Carbon nanotube ; Nickel dopant ; O2 adsorption ; First-principles ; Fuel cells
- 刊名：Applied Surface Science
- 出版年：2016
- 出版时间：1 May 2016
- 年：2016
- 卷：370
- 期：Complete
- 页码：6-10
- 全文大小：1373 K
文摘
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Oxygen could be adsorbed on carbon nanotube stably through Ni doping.
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The activation barrier for oxygen dissociation is lowered to 0.399 eV.
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Ni-doped SWCNTS is a possible platinum-free oxygen reduction reaction catalyst.