Comparative Proton Transfer Efficiencies of Hydronium and Hydroxide in Aqueous Solution: Proton Transfer vs Brownian Motion

详细信息    查看全文

• 作者：Nizam Uddin ; Jeongmin Kim ; Bong June Sung ; Tae Hoon Choi ; Cheol Ho Choi ; Heon Kang
• 刊名：Journal of Physical Chemistry B
• 出版年：2014
• 出版时间：November 26, 2014
• 年：2014
• 卷：118
• 期：47
• 页码：13671-13678
• 全文大小：506K
• ISSN：1520-5207

文摘

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.