ABSTRACT The interaction sensitivity of unsaturated nanoporous graphene toward a series of gas molecules (O2, NO, NO2 and CO) was investigated by the first-principle calculation based on density functional theory. The most stable geometry configuration, adsorption energy, charge transfer, and electronic density of states of the complexes were thoroughly investigated, in which the gases were adsorbed on the unsaturated nanoporous graphene. It was found that all the gas molecules are strongly chemisorbed on the unsaturated nanoporous graphene. The enhanced adsorption energy and large charge transfer demonstrated a strong chemical adsorption interaction of gas molecules with the nanoporous graphene sheet. However, the electronic properties of the unsaturated nanoporous graphene are not very sensitive to all the gas molecules. It is suggested that the unsaturated nanoporous graphene might be suitable for sensing O2 and CO, while it could not be used for the NO and NO2.

中文翻译：

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不饱和纳米多孔石墨烯的气体吸附和电子性质的 DFT 研究

摘要 通过基于密度泛函理论的第一性原理计算研究了不饱和纳米多孔石墨烯对一系列气体分子（O2、NO、NO2 和 CO）的相互作用敏感性。对复合物最稳定的几何构型、吸附能、电荷转移和电子态密度进行了彻底研究，其中气体吸附在不饱和纳米多孔石墨烯上。发现所有气体分子都强烈地化学吸附在不饱和纳米多孔石墨烯上。增强的吸附能和大的电荷转移表明气体分子与纳米多孔石墨烯片之间有很强的化学吸附相互作用。然而，不饱和纳米多孔石墨烯的电子特性对所有气体分子都不是很敏感。