Graphamine: Amine-Functionalized Graphane for Intrinsic Anhydrous Proton Conduction
Graphamine: Amine-Functionalized Graphane for Intrinsic Anhydrous Proton Conduction
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DOI：
10.1021/acs.jpcc.8b09001
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发表时间：
2019-01-24
影响因子：
3.7
通讯作者：
Johnson, J. Karl
中科院分区：
文献类型：
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作者：
Bagusetty, Abhishek;Livingston, Joshua;Johnson, J. Karl
为了使质子交换膜燃料电池在中温低湿条件下运行，需要新的质子导电材料。通过从头算密度泛函理论分子动力学模拟，我们报道了在完全没有水的情况下，被胺基功能化的石墨烯（石墨胺）可以传导质子。石墨烯固有的质子导电性是由于其连续的氢键网络，这促进了“格罗特苏斯式”质子跳跃机制。计算表明，石墨烯是一种直接带隙为3.08 eV的电子绝缘体。我们计算的声子态密度和弹性特性表明，石墨烯具有机械稳定性，其面内杨氏模量为262 J/m(2)，介于石墨烯和石墨烯之间。我们预测石墨烯具有可行的无水质子传导膜材料所需的输运、电子和结构特性。
New proton conducting materials are needed to enable operation of proton exchange membrane fuel cells at intermediate temperatures and conditions of low humidity. We report that graphane functionalized with amine groups (graphamine) can conduct protons in the complete absence of water, as demonstrated by ab initio density functional theory molecular dynamics simulation. Graphamine's intrinsic proton conductivity is due to its contiguous network of hydrogen bonds, which facilitate a "Grotthuss-like" proton hopping mechanism. Our calculations show that graphamine is an electronic insulator having a direct band gap of 3.08 eV. Our calculated phonon density of states and elastic properties indicate that graphamine is mechanically stable, with an in-plane Young's modulus of 262 J/m(2), which lies in between the values for graphene and graphane. We predict that graphamine has the transport, electronic, and structural properties required for a viable anhydrous proton conduction membrane material.