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| Content Provider | Springer Nature Link |
|---|---|
| Author | Xiu, Fangyuan Zhou, Long Xia, Shuwei Yu, Liangmin |
| Copyright Year | 2016 |
| Abstract | Goethite widely exists among ocean sediments; it plays an important role in fixing heavy metals and adsorbing organic contaminants. So the understanding of the adsorbing process of water molecule on its surface will be very helpful to further reveal such environmental friendly processes. The configuration, electronic properties and interaction energy of water molecules adsorbed on pnma goethite (010) surface were investigated in detail by using density functional theory on 6-31G (d,p) basis set and projector- augment wave (PAW) method. The mechanism of the interaction between goethite surface and H$_{2}$O was proposed. Despite the differences in total energy, there are four possible types of water molecule adsorption configurations on goethite (010) surface (Aa, Ab, Ba, Bb), forming coordination bond with surface Fe atom. Results of theoretical modeling indicate that the dissociation process of adsorbed water is an endothermic reaction with high activation energy. The dissociation of adsorbed water molecule is a proton transportation process between water’s O atoms and surface. PDOS results indicate that the bonding between H$_{2}$O and (010) surface is due to the overlapping of water’s 2p orbitals and Fe’s 3d orbitals. These results clarify the mechanism on how adsorbed water is dissociated on the surface of goethite and potentially provide useful information of the surface chemistry of goethite. |
| Starting Page | 1021 |
| Ending Page | 1026 |
| Page Count | 6 |
| File Format | |
| ISSN | 16725182 |
| Journal | Journal of Ocean University of China |
| Volume Number | 15 |
| Issue Number | 6 |
| e-ISSN | 19935021 |
| Language | English |
| Publisher | Science Press |
| Publisher Date | 2016-11-08 |
| Publisher Place | Heidelberg |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | density functional theory goethite water adsorption Oceanography Meteorology |
| Content Type | Text |
| Resource Type | Article |
| Subject | Oceanography Ocean Engineering |
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