Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane
Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane
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DOI：
10.1103/physrevlett.118.186101
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发表时间：
2017-05-03
影响因子：
8.6
通讯作者：
Johnson, J. Karl
中科院分区：
文献类型：
--
作者：
Bagusetty, Abhishek;Choudhury, Pabitra;Johnson, J. Karl
研究表明，带有羟基官能化的石墨烷在无水条件下可以通过连续的氢键网络快速传导质子。密度泛函理论计算预测质子沿一维表面羟基链扩散的势垒非常低。扩散是由羟基的局部旋转控制的，这一机制与受限纳米孔中的一维水线或散装水中的机制非常不同。观察到一维链中的质子均方位移遵循Fickian扩散，而不是预期的单文件迁移率。电荷分析表明，质子上的电荷基本上由所有与氧结合的氢平等分享，有效地使质子离域。
Graphane functionalized with hydroxyl groups is shown to rapidly conduct protons under anhydrous conditions through a contiguous network of hydrogen bonds. Density functional theory calculations predict remarkably low barriers to diffusion of protons along a 1D chain of surface hydroxyls. Diffusion is controlled by the local rotation of hydroxyl groups, a mechanism that is very different from that found in 1D water wires in confined nanopores or in bulk water. The proton mean square displacement in the 1D chain was observed to follow Fickian diffusion rather than the expected single-file mobility. A charge analysis reveals that the charge on the proton is essentially equally shared by all hydrogens bound to oxygens, effectively delocalizing the proton.