Evaporation processes of water molecules from graphene edge: DFT and MD study |
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| Authors: | Shigeaki Abe Yoshinori Nagoya Fumio Watari Hiroto Tachikawa |
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| Affiliation: | 1. Department of Biomedical, Dental Medicals and Engineering, Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan;2. Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan;1. College of Mechanical Engineering, Hunan Institute of Science and Technology, Yueyang 414000, PR China;2. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, PR China;3. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, PR China;4. State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, PR China;1. Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft und Raumfahrt (DLR), D-51170 Köln, Germany;2. Institut für komplexe Materialien, Leibnitz Institut für Festkörperforschung, Postfach 270116, D-01171 Dresden, Germany;3. Deutsches Elektronensynchrotron DESY, Notkestr. 85, D-22603 Hamburg, Germany |
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| Abstract: | The evaporation processes of water molecules adsorbed in the edge region of graphene have been investigated by means of direct MO–MD method. A large system composed of 29 water molecules and a graphene sheet (C96H24) was used as a model system. The edge carbon atom of graphene was terminated by hydrogen atom. The geometry optimization showed that the water molecules interact with the hydrogen atoms in the edge region of graphene. At low temperature (300 K), the water molecules were dissociated as water clusters from the graphene. On the other hand, in addition to the dissociation of water clusters, the isolated water molecule was also found as dissociation product at high temperature (500 K). The mechanism of water evaporation was discussed on the basis of theoretical results. |
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