Influence of an external electric field on the deprotonation reactions of an Fe3+ -solvated molecule: a reactive molecular dynamics study

Physical Chemistry Chemical Physics : PCCP
Qiaofeng GaoJie Meng

Abstract

The influence of an external electric field (EEF) on the deprotonation reaction of Fe3+-solvated molecules was studied using reactive molecular dynamics (ReaxFF MD) simulations. It was examined in terms of changes in structural properties, kinetics, system energy, and reaction products under an EEF, and the results were further verified experimentally. The research results show that the presence of an EEF will affect the distribution of water molecules around Fe3+ and provide energy for the fracturing of O-H bonds. The increase in the state of reaction products represented by H+ also suggests that the EEF can promote the deprotonation reaction of Fe3+-solvated molecules. The viscosity of the system is significantly increased under an EEF. The experimental results for verification show that the pH of the FeCl3 solution is reduced under the action of an EEF, which means that the hydrolysis of Fe3+ has been promoted. The experimental results are consistent with the results of the MD simulations.

References

Apr 15, 1988·Physical Review. B, Condensed Matter·J Tersoff
May 12, 2010·The Journal of Physical Chemistry. a·Masoud AryanpourJames D Kubicki
Jan 26, 2011·The Journal of Physical Chemistry. a·Satyam Agrawalla, Adri C T van Duin
Apr 17, 2012·The Journal of Chemical Physics·Matej Huš, Tomaz Urbic
Sep 25, 2012·The Journal of Physical Chemistry. a·Xue-Min ChengXiang-Yuan Li
Jul 12, 2011·Journal of Chemical Theory and Computation·Hu-Jun QianStephan Irle
Mar 5, 2016·Nature·Albert C AragonèsMichelle L Coote
Nov 23, 2016·Nature Chemistry·Sason ShaikRajeev Ramanan
Jul 7, 2018·Chemical Society Reviews·Sason ShaikDebasish Mandal
Feb 19, 2019·The Journal of Physical Chemistry. a·Mark V FedkinMasahiko Okumura

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Citations

Jul 15, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Yong HanQiaofeng Gao

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Software Mentioned

QM
ReaxFF
Lammps

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