期刊
ACS APPLIED MATERIALS & INTERFACES
卷 8, 期 41, 页码 28166-28170出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsami.6b08662
关键词
monolayer membrane; graphdiyne; oxygen separation; adsorption; selectivity; permeance; first-principles calculations
资金
- 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)
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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