石墨炔作为一种用于从有害气体中分离氧气的高效膜：第一性原理研究。
Graphdiyne as a High-Efficiency Membrane for Separating Oxygen from Harmful Gases: A First-Principles Study.
作者信息
Meng Zhaoshun, Zhang Xirui, Zhang Yadong, Gao Haiqi, Wang Yunhui, Shi Qi, Rao Dewei, Liu Yuzhen, Deng Kaiming, Lu Ruifeng
机构信息
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
School of Materials Science and Engineering, Jiangsu University , Zhenjiang 212013, People's Republic of China.
出版信息
ACS Appl Mater Interfaces. 2016 Oct 19;8(41):28166-28170. doi: 10.1021/acsami.6b08662. Epub 2016 Oct 5.
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.
我们从理论上探究了氧气和几种有害气体穿透石墨炔单层的吸附和扩散特性。根据我们的第一性原理计算，石墨炔中炔键的氧化需要克服约1.97电子伏特的能垒，这意味着石墨炔在富氧条件下不会受到影响。在很宽的温度范围内，具有明确纳米尺寸孔隙的石墨炔在从典型有害气体中分离氧气方面表现出优异性能，这在医疗和工业领域应具有巨大潜力。
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