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Type: Journal article
Title: H₂ purification by functionalized graphdiyne-role of nitrogen doping
Other Titles: H(2) purification by functionalized graphdiyne-role of nitrogen doping
Author: Jiao, Y.
Du, A.
Smith, S.
Zhu, Z.
Qiao, S.
Citation: Journal of Materials Chemistry A, 2015; 3(13):6767-6771
Publisher: Royal Society of Chemistry
Issue Date: 2015
ISSN: 2050-7488
Statement of
Yan Jiao, Aijun Du, Sean C. Smith, Zhonghua Zhu, and Shi Zhang Qiao
Abstract: 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
Rights: This journal is © The Royal Society of Chemistry 201
DOI: 10.1039/c5ta01062d
Grant ID: ARC
Appears in Collections:Aurora harvest 7
Chemical Engineering publications

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