Azim Fitri Ainul Abidin¹, Ikutaro Hamada^1*

1 Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan

* Corresponding authors emails: ihamada@prec.eng.osaka-u.ac.jp

DOI10.24435/materialscloud:6b-bc [version v1]

Publication date: Feb 18, 2022

How to cite this record

Azim Fitri Ainul Abidin, Ikutaro Hamada, Interaction of water with nitrogen-doped graphene, Materials Cloud Archive 2022.30 (2022), doi: 10.24435/materialscloud:6b-bc.

Description

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.

Materials Cloud sections using this data

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README.txt MD5md5:da35938909cd9d53ece52754fba31b8e	1.8 KiB	README
data.tgz MD5md5:d1ecfd892e4a27832e09c27a7f6eb693	6.9 MiB	Archive containing raw input and output files and data.

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Keywords

van der Waals density functional graphene water