Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 8, Issue 41, Pages 28166-28170Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.6b08662
Keywords
monolayer membrane; graphdiyne; oxygen separation; adsorption; selectivity; permeance; first-principles calculations
Funding
- NSF of China [21373113, 21403111, 11574151]
- Fundamental Research Funds for the Central Universities [30920140111008, 30916011105]
- Natural Science Foundation of Jiangsu Province [BK2012394, BK20140526]
- China Postdoctoral Science Foundation [2014M561576]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
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We theoretically explored the adsorption and diffusion properties of oxygen and several harmful gases penetrating the graphdiyne monolayer. According to our first-principles calculations, the oxidation of the acetylenic bond in graphdiyne needs to surmount an energy barrier of ca. 1.97 eV, implying that graphdiyne remains unaffected under oxygen-rich conditions. In a broad temperature range, graphdiyne with well-defined nanosized pores exhibits a perfect performance for oxygen separation from typical noxious gases, which should be of great potential in medical treatment and industry.
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