Optimal Linear Water Density for Proton Transport in Tunnel Oxides

Yangyunli Sun; Cheng Zhan; Paul R.C. Kent; De En Jiang

doi:10.1021/acs.jpcc.1c00205

Optimal Linear Water Density for Proton Transport in Tunnel Oxides

Yangyunli Sun, Cheng Zhan, Paul R.C. Kent, De En Jiang

Computational Chemistry and Nanomaterial

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

Proton intercalation and transport is key to pseudocapacitive energy storage of oxide electrodes in acidic electrolytes. Although proton transport in water confined in layered or 2D materials is attracting great interest, much less is known about how the proton is transported in the 1D channels of tunnel oxides such as hexagonal WO3 (h-WO3). Here, we use first-principles molecular dynamics to reveal an optimal linear density of four water molecules per nanometer that yields the highest proton diffusivity. The volcano shape of proton diffusivity versus linear water density is a result of balancing the linear hydrogen-bond chain and the rotation of the water molecules to enable the Grotthuss mechanism. This insight provides a unifying view of proton transport along a single file of water molecules confined in hydrophilic 1D channels.

Original language	English
Pages (from-to)	11508-11512
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	125
Issue number	21
DOIs	https://doi.org/10.1021/acs.jpcc.1c00205
State	Published - Jun 3 2021

Funding

This research is sponsored by the Fluid Interface Reactions, Structures, and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC02-05CH11231.

Funders	Funder number
U.S. Department of Energy
Office of Science	DE-AC02-05CH11231
Basic Energy Sciences

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abstract = "Proton intercalation and transport is key to pseudocapacitive energy storage of oxide electrodes in acidic electrolytes. Although proton transport in water confined in layered or 2D materials is attracting great interest, much less is known about how the proton is transported in the 1D channels of tunnel oxides such as hexagonal WO3 (h-WO3). Here, we use first-principles molecular dynamics to reveal an optimal linear density of four water molecules per nanometer that yields the highest proton diffusivity. The volcano shape of proton diffusivity versus linear water density is a result of balancing the linear hydrogen-bond chain and the rotation of the water molecules to enable the Grotthuss mechanism. This insight provides a unifying view of proton transport along a single file of water molecules confined in hydrophilic 1D channels.",

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AB - Proton intercalation and transport is key to pseudocapacitive energy storage of oxide electrodes in acidic electrolytes. Although proton transport in water confined in layered or 2D materials is attracting great interest, much less is known about how the proton is transported in the 1D channels of tunnel oxides such as hexagonal WO3 (h-WO3). Here, we use first-principles molecular dynamics to reveal an optimal linear density of four water molecules per nanometer that yields the highest proton diffusivity. The volcano shape of proton diffusivity versus linear water density is a result of balancing the linear hydrogen-bond chain and the rotation of the water molecules to enable the Grotthuss mechanism. This insight provides a unifying view of proton transport along a single file of water molecules confined in hydrophilic 1D channels.

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Optimal Linear Water Density for Proton Transport in Tunnel Oxides

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