期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 3, 期 13, 页码 6767-6771出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ta01062d
关键词
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资金
- Australian Research Council
- Australian Government
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 H-2 diffusion barrier and increased CH4/CO diffusion barriers, hence leading to an enhanced hydrogen purification capability.
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