Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface

Ding, Zhutian; Selloni, Annabella

doi:10.1021/acs.jpcc.0c07581

Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface

Journal Article · Mon Nov 23 00:00:00 EST 2020 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.0c07581· OSTI ID:1774026

Ding, Zhutian ^[1]; ^[2]

Princeton Univ., NJ (United States); Princeton University
Princeton Univ., NJ (United States)

Electrons and ions at metal oxide-water interfaces have a critical role in many phenomena and applications, thus making their properties of considerable interest. We here investigate the behavior of a lithium impurity at the water interface with Li-doped SiO₂ using hybrid density functional based ab initio molecular dynamics simulations. We find that the excess electron donated by the lithium dopant localizes on a surface silicon atom and is partially solvated at the aqueous interface. While the position of the excess electron does not change during our ~60 ps simulation, the lithium cation diffuses from its initial position in the SiO₂ subsurface toward the interface and eventually leaches out of the oxide surface and becomes solvated by four water molecules, forming an aqueous Li+- electron complex at the interface. The degree of interaction between the localized electron and the lithium ion controls not only the energy level of the excess electron but also the extent of structural distortion and hydrogen-bonding at the interface. The results of our study can be relevant for understanding the initial stages of glass corrosion, where alkali ions are leached from the surface region by interactions with water.

View Accepted Manuscript (DOE)

Research Organization:: Princeton Univ., NJ (United States); Princeton University, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0007347; SC0019394

OSTI ID:: 1774026

Alternate ID(s):: OSTI ID: 1999127

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 49 Vol. 124; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface

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