Unraveling Anhydrous Proton Conduction in Hydroxygraphane
Unraveling Anhydrous Proton Conduction in Hydroxygraphane
复制标题
DOI：
10.1021/acs.jpclett.8b03627
复制
发表时间：
2019-02-07
影响因子：
5.7
通讯作者：
Johnson, J. Karl
中科院分区：
文献类型：
--
作者：
Bagusetty, Abhishek;Johnson, J. Karl
我们预测，石墨烷官能化的羟基基团，羟基石墨烷，可以进行质子在完全没有水，从密度泛函理论计算所示。羟基石墨烷的无水固有质子传导性来自其表面上的氢键的自组装二维网络。我们表明，质子传导发生通过Grotthuss-like机制，质子之间的相邻羟基跳跃，辅助他们的旋转。我们的计算预测，羟基石墨烷有一个直接的带隙为3.43 eV，声子色散谱，没有不稳定性，和2-D的杨氏模量和泊松比刚性比石墨烷的母体材料羟基石墨烷。因此，羟基石墨烷具有所需的电子和机械性能，使其成为能够在无水或低湿度条件下操作的质子交换膜材料的可行候选物。
We predict that graphane functionalized with hydroxyl groups, hydroxygraphane, can conduct protons in the complete absence of water, as shown from density functional theory calculations. Hydroxygraphane's anhydrous intrinsic proton conductivity results from the self-assembling two-dimensional network of hydrogen bonds on its surface. We show that the proton conduction occurs through a Grotthuss-like mechanism, as protons hop between neighboring hydroxyl groups, aided by their rotation. Our calculations predict that hydroxygraphane has a direct bandgap of 3.43 eV, a phonon dispersion spectrum with no instabilities, and a 2-D Young's modulus and Poisson's ratio stiffer than those for graphane-the parent material for hydroxygraphane. Hence, hydroxygraphane has the desired electronic and mechanical properties to make it a viable candidate for a proton exchange membrane material capable of operating under anhydrous or low-humidity conditions.