H2 purification by functionalized graphdiyne – role of nitrogen doping
Jiao, Yan, Du, Aijun, Smith, Sean C., Zhu, Zhonghua, & Qiao, Shi Zhang (2015) H2 purification by functionalized graphdiyne – role of nitrogen doping. Journal of Materials Chemistry A, 3(13), pp. 6767-6771.
A nitrogen modified graphdiyne is investigated concerning its performance for hydrogen purification from CH4 and CO by density functional theory with dispersion correction and transition state theory. After nitrogen doping, the porous N-graphdiyne nano-mesh shows a reduced H2 diffusion barrier and increased CH4/CO diffusion barriers, hence leading to an enhanced hydrogen purification capability.
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|Item Type:||Journal Article|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Deposited On:||02 Apr 2015 00:39|
|Last Modified:||07 Apr 2015 04:54|
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