Issue 13, 2015
From the journal:

Journal of Materials Chemistry A

H2 purification by functionalized graphdiyne – role of nitrogen doping†

Yan Jiao,a   Aijun Du,b   Sean C. Smith,c   Zhonghua Zhu*d  and  Shi Zhang Qiao*a  

* Corresponding authors

a School of Chemical Engineering, The University of Adelaide, SA 5005, Australia
E-mail: s.qiao@adelaide.edu.au

b School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane, QLD 4001, Australia

c Faculty of Engineering, University of New South Wales, Sydney, NSW 2052, Australia

d School of Chemical Engineering, The University of Queensland, QLD 4067, Australia
E-mail: z.zhu@uq.edu.au

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.

Graphical abstract: H2 purification by functionalized graphdiyne – role of nitrogen doping

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Article information

DOI
https://doi.org/10.1039/C5TA01062D
Article type
Communication
Submitted
09 Feb 2015
Accepted
25 Feb 2015
First published
25 Feb 2015

J. Mater. Chem. A, 2015,3, 6767-6771

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H2 purification by functionalized graphdiyne – role of nitrogen doping

Y. Jiao, A. Du, S. C. Smith, Z. Zhu and S. Z. Qiao, J. Mater. Chem. A, 2015, 3, 6767 DOI: 10.1039/C5TA01062D

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