Charge-modulated permeability and selectivity in graphdiyne for hydrogen purification
Description
Using first-principle calculations, we show that injecting positive charges into graphdiyne can substantially improve its hydrogen purification capability. When positive charges are introduced, the H2 penetration barrier decreases while the penetration barriers of CO and CH4 are significantly increased, hence leading to enhanced permeability and selectivity for hydrogen purification from CO and CH4. These predictions show that application of positive charge provides a unique pathway, which avoids complicated synthesis routes, to enhance hydrogen purification performance, and may prove to be instrumental in searching for a new class of high-permeability and high-selectivity molecular-sieving membranes.
Impact and interest:
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ID Code: | 222815 | ||
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Item Type: | Contribution to Journal (Journal Article) | ||
Refereed: | Yes | ||
ORCID iD: |
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Measurements or Duration: | 7 pages | ||
DOI: | 10.1080/08927022.2015.1086486 | ||
ISSN: | 0892-7022 | ||
Pure ID: | 33098523 | ||
Divisions: | Past > QUT Faculties & Divisions > Science & Engineering Faculty | ||
Copyright Owner: | Consult author(s) regarding copyright matters | ||
Copyright Statement: | This work is covered by copyright. Unless the document is being made available under a Creative Commons Licence, you must assume that re-use is limited to personal use and that permission from the copyright owner must be obtained for all other uses. If the document is available under a Creative Commons License (or other specified license) then refer to the Licence for details of permitted re-use. It is a condition of access that users recognise and abide by the legal requirements associated with these rights. If you believe that this work infringes copyright please provide details by email to qut.copyright@qut.edu.au | ||
Deposited On: | 06 Nov 2021 16:07 | ||
Last Modified: | 24 Jul 2024 21:48 |
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