Comparative proton transfer efficiencies of hydronium and hydroxide in aqueous solution: Proton transfer vs Brownian motion

Nizam Uddin; Jeongmin Kim; Bong June Sung; Tae Hoon Choi; Cheol Ho Choi; Heon Kang

doi:10.1021/jp5093114

Comparative proton transfer efficiencies of hydronium and hydroxide in aqueous solution: Proton transfer vs Brownian motion

Nizam Uddin, Jeongmin Kim, Bong June Sung, Tae Hoon Choi, Cheol Ho Choi, Heon Kang

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19 Scopus citations

Abstract

With the help of QM/EFP-MD with modern correlated quantum theories, distinctly different proton transport dynamics for hydronium and hydroxide ions was revealed. The efficiency of proton transfer for hydronium was found to be significantly higher than that for hydroxide, and the difference in efficiency increased as the temperature was lowered. This difference in dynamics suggests that molecular Brownian diffusion may play an important role in hydroxide transport. Our theoretical findings are consistent with recent experimental observations of proton transfer in amorphous solid water.

Original language	English
Pages (from-to)	13671-13678
Number of pages	8
Journal	Journal of Physical Chemistry B
Volume	118
Issue number	47
DOIs	https://doi.org/10.1021/jp5093114
State	Published - 26 Nov 2014

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title = "Comparative proton transfer efficiencies of hydronium and hydroxide in aqueous solution: Proton transfer vs Brownian motion",

abstract = "With the help of QM/EFP-MD with modern correlated quantum theories, distinctly different proton transport dynamics for hydronium and hydroxide ions was revealed. The efficiency of proton transfer for hydronium was found to be significantly higher than that for hydroxide, and the difference in efficiency increased as the temperature was lowered. This difference in dynamics suggests that molecular Brownian diffusion may play an important role in hydroxide transport. Our theoretical findings are consistent with recent experimental observations of proton transfer in amorphous solid water.",

author = "Nizam Uddin and Jeongmin Kim and Sung, {Bong June} and Choi, {Tae Hoon} and Choi, {Cheol Ho} and Heon Kang",

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T1 - Comparative proton transfer efficiencies of hydronium and hydroxide in aqueous solution

T2 - Proton transfer vs Brownian motion

AU - Uddin, Nizam

AU - Kim, Jeongmin

AU - Sung, Bong June

AU - Choi, Tae Hoon

AU - Choi, Cheol Ho

AU - Kang, Heon

PY - 2014/11/26

Y1 - 2014/11/26

N2 - With the help of QM/EFP-MD with modern correlated quantum theories, distinctly different proton transport dynamics for hydronium and hydroxide ions was revealed. The efficiency of proton transfer for hydronium was found to be significantly higher than that for hydroxide, and the difference in efficiency increased as the temperature was lowered. This difference in dynamics suggests that molecular Brownian diffusion may play an important role in hydroxide transport. Our theoretical findings are consistent with recent experimental observations of proton transfer in amorphous solid water.

AB - With the help of QM/EFP-MD with modern correlated quantum theories, distinctly different proton transport dynamics for hydronium and hydroxide ions was revealed. The efficiency of proton transfer for hydronium was found to be significantly higher than that for hydroxide, and the difference in efficiency increased as the temperature was lowered. This difference in dynamics suggests that molecular Brownian diffusion may play an important role in hydroxide transport. Our theoretical findings are consistent with recent experimental observations of proton transfer in amorphous solid water.

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JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 47

ER -

Comparative proton transfer efficiencies of hydronium and hydroxide in aqueous solution: Proton transfer vs Brownian motion

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