Theoretical Study on the Thermal Decomposition Mechanism of Fe(EDTA)− and Fe(EDTMP)−
2024
Kai Zhang | Zhan Wang | Shuying Ma | Chen Wu | Xiaoyang Zhao
The decomposition mechanisms of Fe(EDTA)&minus: and Fe(EDTMP)&minus: complexes, widely used in various industrial applications, were investigated through a theoretical approach. Despite their structural similarities, the phosphonic acid and carboxylic acid groups in these complexes lead to vastly different decomposition behaviors. Fe(EDTA)&minus:, stabilized by delocalized &pi: bonds in carboxylic acid groups, exhibited higher stability than that of Fe(EDTMP)&minus:, which has only &sigma: bonds in phosphonic acid groups. Interaction Region Indicator (IRI) analysis revealed that the steric hindrance of Fe(EDTMP)&minus: was stronger than that of Fe(EDTA)&minus:. Ab initio molecular dynamics simulations revealed that Fe(EDTMP)&minus: undergoes rapid decomposition due to the ease of breaking P-C bonds and the repulsion between phosphonic acid groups. In contrast, Fe(EDTA)&minus: decomposes more slowly. These findings suggest the incorporation of phosphonic acid groups for easier degradation pathways when designing organic acid molecules. Understanding these mechanisms provides a basis for developing strategies for wastewater treatment in industrial settings.
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