石墨烯多质子化：质子渗透的协同机制
Graphene Multi-Protonation: a Cooperative Mechanism for Proton Permeation
摘要：
质子和石墨烯之间的相互作用引起了人们的极大兴趣，因为最近的实验表明，这些带电物质在低势垒（~0.8 eV）激活过程后渗透通过2D材料。一个可能的解释涉及化学吸附质子的翻转（C-H $^+$键从碳层的一侧旋转到另一侧），以前的研究发现，到目前为止，能量势垒（约3.5 eV）太高，无法解释实验结果。与先前采用的假设孤立质子的模型不同，在这项工作中，我们考虑了高局部覆盖率的质子化石墨烯，并探讨了附近化学吸附质子在渗透过程中所起的作用。通过利用石墨烯的大分子原型的密度泛函理论计算，发现当各种质子被吸附在相同的碳六方环上时，渗透屏障可以降低到1.0 eV。相关的机制进行了详细描述，并可能揭示一个新的光质子渗透通过石墨烯的实验观察的解释。
英文摘要：
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible explanation involves the flipping of a chemisorbed proton (rotation of the C-H$^+$ bond from one to the other side of the carbon layer) and previous studies have found so far that the energy barriers (around 3.5 eV) are too high to explain the experimental findings. Contrarily to the previously adopted model assuming an isolated proton, in this work we consider protonated graphene at high local coverage and explore the role played by nearby chemisorbed protons in the permeation process. By means of density functional theory calculations exploiting large molecular prototypes for graphene it is found that, when various protons are adsorbed on the same carbon hexagonal ring, the permeation barrier can be reduced down to 1.0 eV. The related mechanism is described in detail and could shed a new light on the interpretation of the experimental observations for proton permeation through graphene.
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