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The interaction of sulfuric acid with graphene and formation of adsorbed crystals

机译：硫酸与石墨烯的相互作用及吸附晶体的形成

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Density functional theory has been used to analyse the interaction between sulfuric acid and graphene. Four different coverages, ranging from a nearly isolated sulfuric acid molecule (one H_2SO_4 molecule per 32 C atoms) to a bilayer (one H_2SO_4 molecule per 4 C atoms) have been studied calculating geometries, binding energies, charge transfers and band structures. The results show that there is protonation of the graphene sheet by the acid, in accordance with experimental results for H_2SO_4 adsorbed onto highly oriented pyrolytic graphite and for single-wall carbon nanotubes in concentrated sulfuric acid. Nevertheless the electronic structure of graphene is not heavily affected and its zero-band-gap semiconducting behaviour is preserved. As the coverage increases, the acid molecules rotate approaching their orientation in the pure crystal, showing that graphene can template the growth of a sulfuric acid crystal.
机译：密度泛函理论已被用来分析硫酸和石墨烯之间的相互作用。研究了四种不同的覆盖范围，从几乎孤立的硫酸分子（每32 C原子一个H_2SO_4分子）到双层（每4 C原子一个H_2SO_4分子），计算了几何形状，结合能，电荷转移和能带结构。结果表明，根据吸附在高度定向的热解石墨上的H_2SO_4和浓硫酸中的单壁碳纳米管的实验结果，酸会导致石墨烯片的质子化。然而，石墨烯的电子结构并未受到严重影响，并且其零带隙半导体行为得以保留。随着覆盖率的增加，酸分子旋转接近其在纯晶体中的方向，这表明石墨烯可以模板化硫酸晶体的生长。

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