Interaction of water with nitrogen-doped graphene
Interaction of water with nitrogen-doped graphene
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DOI：
10.1103/physrevb.105.075416
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发表时间：
2022-02
影响因子：
3.7
通讯作者：
Azim Fitri Zainul Abidin;I. Hamada
中科院分区：
文献类型：
--
作者：
Azim Fitri Zainul Abidin;I. Hamada
我们通过范德华密度泛函研究了不同构型（即石墨氮和吡啶氮）下的水与氮掺杂石墨烯之间的相互作用。我们发现局部氮的构型在决定稳定的水构型方面起着关键作用，而色散力是水吸附的原因。对于石墨氮，水更倾向于使其氧朝向表面，而对于吡啶氮，水更倾向于使其氢朝向表面，因为对于前者和后者，氮分别带正电和负电。我们的研究结果对水与氮掺杂石墨体系之间界面的建模具有重要意义。∗ ihamada@prec.eng.osaka - u.ac.jp 1 arXiv:2202.07970v1 [cond - mat.mtrlsci] 16 Feb 2022
We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic and pyridinic nitrogen, by means of the van der Waals density functional. We found that the local nitrogen configuration plays a key role in determining the stable water configuration, while the dispersion force is responsible for the water adsorption. With the graphitic nitrogen, water prefers to orient with its oxygen toward the surface, whereas for the pyridinic nitrogen it prefers to orient with its hydrogens toward the surface, because nitrogen is positively and negatively charged for the former and the latter, respectively. Our results have great implications for the modeling of the interface between water and nitrogen-doped graphitic systems. ∗ ihamada@prec.eng.osaka-u.ac.jp 1 ar X iv :2 20 2. 07 97 0v 1 [ co nd -m at .m tr lsc i] 1 6 Fe b 20 22