Adsorption of Molecules on Nitrogen-Doped Graphene: A First-Principles Study

Adsorption of Molecules on Nitrogen-Doped Graphene: A First-Principles Study
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DOI：
10.7566/jpscp.4.012002
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发表时间：
2015-01
期刊：
--
影响因子：
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通讯作者：
Y. Fujimoto;S. Saito
Y. Fujimoto;S. Saito
中科院分区：
其他
文献类型：
--
作者：
Y. Fujimoto;S. Saito

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我们利用第一性原理电子结构计算研究了氨和水分子在吡啶型氮掺杂石墨烯上的吸附。计算了NH3和H2O分子在吡啶型缺陷上的吸附能，发现NH3和H2O分子的吸附在能量上是有利的。因此，氮掺杂石墨烯中的吡啶类缺陷有望具有高活性，并可用于化学过程中的反应中心以及传感器应用。
We study the adsorption of NH3 and H2O molecules on pyridine-type nitrogen-doped graphene using a first-principles electronic-structure calculation. The adsorption energies of NH3 and H2O molecules on the pyridine-type defect are calculated and it is found that the adsorptions of NH3 as well as H2O molecules become energetically favorable. The pyridine-type defect in N-doped graphene is therefore expected to be highly reactive, and should be useful for reaction centers in chemical processes as well as for sensor applications.