Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles
Abstract Density functional theory (DFT) calculations were performed on a model of a ferrihydrite nanoparticle interacting with chromate ($$ {\text{CrO}}_{4}^{2 - } $$ CrO42- ) in water. Two configurations each of monodentate and bidentate adsorbed chromate as well as an outer-sphere and a dissolved...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
BMC
2018-03-01
|
| Series: | Geochemical Transactions |
| Online Access: | http://link.springer.com/article/10.1186/s12932-018-0053-8 |