Abstract
© 2018, Springer Science+Business Media, LLC, part of Springer Nature. In this study, we used chemical quantum methods to analysis the adsorption of chloride on Al and Fe-(hydr)oxide clusters. Inner and outer sphere complexes were the generating complexes during the adsorption process on variably charged Al- and Fe-(hydr)oxide clusters. For the chloride adsorption on Al-(hydr)oxide, the outer sphere complexes—H-bonded—were favored for all clusters, while the adsorption modes as inner sphere complexes—BB or MM—were not favored. It was found, that the H-bonded complex on neutral clusters was the most thermodynamically favored with an adsorption energy of − 63.4 kJ/mol. For iron clusters, thermodynamic favorability was observed for both outer (− 70.5 kJ/mol) and inner monodentate (− 65.8 kJ/mol) sphere complexes. These theoretical results indicated that the thermodynamic favorability of chloride adsorption on Fe and Al-(hydr)oxide was directly related to positive surface charge.
| Original language | American English |
|---|---|
| Pages (from-to) | 243-248 |
| Number of pages | 6 |
| Journal | Adsorption |
| Volume | 24 |
| Issue number | 3 |
| DOIs | |
| State | Published - 1 Apr 2018 |
Product types of Minciencias
- A2 article - Q2