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Separation selectivity and structural flexibility of graphene-like 2-dimensional membranes†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-04-19 00:00:00 , DOI: 10.1039/c8cp00466h Liying Zhang 1, 2, 3, 4, 5 , Chao Wu 1, 2, 3, 4, 5 , Xiangdong Ding 1, 2, 3, 4, 5 , Yong Fang 5, 6, 7, 8 , Jun Sun 1, 2, 3, 4, 5
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-04-19 00:00:00 , DOI: 10.1039/c8cp00466h Liying Zhang 1, 2, 3, 4, 5 , Chao Wu 1, 2, 3, 4, 5 , Xiangdong Ding 1, 2, 3, 4, 5 , Yong Fang 5, 6, 7, 8 , Jun Sun 1, 2, 3, 4, 5
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Single-layer membranes of porous graphene, graphyne derivatives (α/α2/β-graphyne), and porous boron nitride (BN) with similar pore sizes (approximately 8 × 6 Å) have been evaluated for separating pentane isomers using first-principles calculations. In spite of their slightly bigger pore sizes, graphyne derivatives only allow linear pentane molecules to go through their native pores, while in contrast porous graphene and BN membranes only block dibranched isomers, i.e., neopentane molecules. Analyses of the geometric changes reveal that the structural flexibility of the membrane determines the penetration barrier. During the penetration of molecules, rigid membranes like graphyne derivatives may exhibit similar distortion to flexible porous graphene and BN; however the energy increase for the former is twice that for the latter. More importantly, the passing molecules experience about two times geometry distortion and four times energy barrier increase when going through rigid membranes compared with flexible membranes. The more deformed passing molecule and the less deformed rigid membrane can result in a much higher penetration barrier. Our results show that the flexibility of porous BN is comparable to that of porous graphene while graphyne derivatives are much more rigid.
中文翻译：
石墨烯样二维膜的分离选择性和结构柔性†
已使用第一性原理对多孔石墨烯，石墨烯衍生物（α/α2/β-石墨烯）和孔径相似（约8×6Å）的多孔氮化硼（BN）的单层膜进行了评估，以分离戊烷异构体。尽管石墨烯衍生物的孔径稍大，但它们仅允许线性戊烷分子通过其天然孔，而相比之下，多孔石墨烯和BN膜仅能阻止二分支异构体，即，新戊烷分子。几何变化的分析表明，膜的结构柔韧性决定了渗透屏障。在分子渗透过程中，像石墨烯衍生物这样的刚性膜可能会表现出与柔性多孔石墨烯和BN类似的变形。但是前者的能量增加是后者的两倍。更重要的是，与柔性膜相比，通过的分子在通过刚性膜时会经历大约两倍的几何变形和四倍的能垒增加。越多的通过分子和越少的刚性膜变形可以导致更高的渗透屏障。我们的结果表明，多孔BN的柔韧性与多孔石墨烯的柔韧性相当，而石墨烯衍生物的刚性更高。
更新日期：2018-04-19
中文翻译：
石墨烯样二维膜的分离选择性和结构柔性†
已使用第一性原理对多孔石墨烯，石墨烯衍生物（α/α2/β-石墨烯）和孔径相似（约8×6Å）的多孔氮化硼（BN）的单层膜进行了评估，以分离戊烷异构体。尽管石墨烯衍生物的孔径稍大，但它们仅允许线性戊烷分子通过其天然孔，而相比之下，多孔石墨烯和BN膜仅能阻止二分支异构体，即，新戊烷分子。几何变化的分析表明，膜的结构柔韧性决定了渗透屏障。在分子渗透过程中，像石墨烯衍生物这样的刚性膜可能会表现出与柔性多孔石墨烯和BN类似的变形。但是前者的能量增加是后者的两倍。更重要的是，与柔性膜相比，通过的分子在通过刚性膜时会经历大约两倍的几何变形和四倍的能垒增加。越多的通过分子和越少的刚性膜变形可以导致更高的渗透屏障。我们的结果表明，多孔BN的柔韧性与多孔石墨烯的柔韧性相当，而石墨烯衍生物的刚性更高。
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