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Issue 27, 2021
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Diffusion of protons and sodium ions in silicophosphate glasses: insight based on first-principles molecular dynamic simulations

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Abstract

We propose a microscopic diffusion mechanism of protons and Na+ ions in phosphate glasses using first-principles molecular dynamic simulations. Protons hop and are chemisorbed onto non-bridging oxygen (NBO) of nearby PO4 tetrahedra through hydrogen bonds. The subsequent behavior depends on the morphology of the PO4 tetrahedra (QnP values). When a proton is adsorbed onto the NBO of a Q3P unit, it is desorbed on a short time scale of within 10 fs and re-adsorbed onto the NBO that was previously adsorbed. However, when a proton is adsorbed onto the NBO of a Q2P unit, another proton coordinated before adsorption is desorbed in a chain, resulting in the diffusion of protons. When a Na+ ion is present in the vicinity, the adsorption of a proton onto a Q2P unit leads to a decrease in the electrostatic interaction between Na+ and O ions and induces the diffusion of Na+ ions. We conclude that the difference in the morphology of PO4 tetrahedra greatly affects the diffusion of protons and Na+ ions.

Graphical abstract: Diffusion of protons and sodium ions in silicophosphate glasses: insight based on first-principles molecular dynamic simulations

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Article information


Submitted
16 Apr 2021
Accepted
04 Jun 2021
First published
23 Jun 2021

Phys. Chem. Chem. Phys., 2021,23, 14580-14586
Article type
Paper

Diffusion of protons and sodium ions in silicophosphate glasses: insight based on first-principles molecular dynamic simulations

K. Takada, T. Tamura, H. Maeda and T. Kasuga, Phys. Chem. Chem. Phys., 2021, 23, 14580 DOI: 10.1039/D1CP01646F

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