Density functional studies of the hydrolysis of aluminum (Chloro)hydroxide in water with CPMD and COSMO

Jaakko J. Saukkoriipi, Kari Laasonen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

15 Citations (Scopus)

Abstract

Car-Parrinello molecular dynamics (CPMD) and the static density functional method (DFT) with a conductor-like screening model (COSMO) were used to investigate the chemistry of aluminum (chloro)hydroxide in water. With these methods, the stability, reactivity, and acidic nature of the chosen chlorohydrate were able to be determined. Constrained molecular dynamics simulations were used to investigate the binding of chlorine in an aquatic environment. According to the results, aluminum preferred to be 5-fold-coordinated. In addition, the activation energy barriers for the dissociation of chlorine atoms from the original chlorohydrate structure were able to be determined. The actual values for the barriers were 14 ± 3 and 40 ± 5 kJ mol-1. The results also revealed the acidity of the original cationic dimer. DFT with COSMO was used to determine free energy differences for the reactions detected in the molecular dynamic simulations. In conclusion, new results and insight into the aquatic chemistry of the aluminum (chloro)hydroxides are provided.

Original languageEnglish
Pages (from-to)10873-10880
Number of pages8
JournalJournal of Physical Chemistry A
Volume112
Issue number43
DOIs
Publication statusPublished - 30 Oct 2008
MoE publication typeA1 Journal article-refereed

Fingerprint

Dive into the research topics of 'Density functional studies of the hydrolysis of aluminum (Chloro)hydroxide in water with CPMD and COSMO'. Together they form a unique fingerprint.

Cite this