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Published on: May 27, 2018
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Proton transfer through hydrogen bonds in two-dimensional water layers: a theoretical study based on ab initio and
Arindam Bankura1, Amalendu Chandra1
1Department of Chemistry, Indian Institute of Technology, Kanpur 208016, India.
The Journal of Chemical Physics
|February 2, 2015
Summary
Proton transfer in 2D water layers between graphene is slowed by limited presolvation of hydronium and hydroxide ions. This impacts ion mobility compared to bulk water.
Area of Science:
- Physical Chemistry
- Materials Science
- Computational Chemistry
Background:
- Proton transfer (PT) is fundamental to many chemical and biological processes.
- Understanding PT in confined environments like 2D water layers is crucial for nanoscale applications.
Purpose of the Study:
- Investigate the dynamics of proton and hydroxide ion transfer in 2D water confined between graphene sheets.
- Elucidate the factors influencing proton transfer rates in this confined system.
Main Methods:
- Ab initio simulations
- Quantum-classical simulations
- Analysis of hydrogen bond networks and solvation structures
Main Results:
- Excess protons form Eigen cations (hydronium ions) donating three hydrogen bonds.
- Proton transfer to presolvated water is hindered by low probability (25-30%) of suitable water configurations.
- Hydroxide ions accept four hydrogen bonds, requiring hydrogen bond breaking for proton acceptance, further slowing migration.
Conclusions:
- Proton and hydroxide ion migration in 2D water layers are significantly slower than in 3D bulk water.
- Limited presolvation and specific hydrogen bond requirements impede ion mobility in confined 2D water.
- Graphene confinement alters the fundamental mechanisms and rates of proton transfer.
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