Intrinsic relationships between proton conductivity and nanopore size and functionalization

Marshall T. McDonnell; David J. Keffer

doi:10.1016/j.micromeso.2013.04.007

Intrinsic relationships between proton conductivity and nanopore size and functionalization

Marshall T. McDonnell, David J. Keffer

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

5 Scopus citations

Abstract

A fundamental understanding of the relationship between the nanoscale structure of proton exchange membranes (PEMs) and their proton conductivity would be exceedingly useful in optimizing existing and designing new materials. In this work, a set of structural descriptors, accounting for nanopore size, functionalization and connectivity are employed to predict proton conductivities in PEMs. The model reproduces experimentally determined conductivities in two PEMs. The model is applied to water-filled cylindrical nanopores functionalized on their interior surface with acid groups. It is demonstrated that for cylindrical nanopores of a given radius there is an optimal surface coverage of acid groups. The optimum can be sharply peaked, indicating that non-optimal surface coverages (either too low or too high) drastically reduce the conductivity of the pore. The theoretical maximum conductivity through a cylindrical nanopore is calculated to be about 0.70 S/cm at 300 K.

Original language	English
Pages (from-to)	17-24
Number of pages	8
Journal	Microporous and Mesoporous Materials
Volume	177
DOIs	https://doi.org/10.1016/j.micromeso.2013.04.007
State	Published - 2013
Externally published	Yes

Funding

DJK acknowledges support from the U.S. Department of Energy’s (DOE) Office of Basic Energy Sciences program (grant number DE-FG02-05ER15723 ). MM was supported by a grant from the National Science Foundation ( DGE-0801470 ). This research project used resources of the National Institute for Computational Sciences (NICS) supported by NSF under agreement number: OCI 07-11134.5 .

Funders	Funder number
Basic Energy Sciences Program	DE-FG02-05ER15723
National Institute for Computational Sciences
U.S. Department of Energy’s
National Science Foundation	DGE-0801470, OCI 07-11134.5
U.S. Department of Energy

Keywords

Conductivity
Diffusivity
Nanopore
Proton
Proton exchange membranes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.micromeso.2013.04.007

Cite this

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AU - Keffer, David J.

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AB - A fundamental understanding of the relationship between the nanoscale structure of proton exchange membranes (PEMs) and their proton conductivity would be exceedingly useful in optimizing existing and designing new materials. In this work, a set of structural descriptors, accounting for nanopore size, functionalization and connectivity are employed to predict proton conductivities in PEMs. The model reproduces experimentally determined conductivities in two PEMs. The model is applied to water-filled cylindrical nanopores functionalized on their interior surface with acid groups. It is demonstrated that for cylindrical nanopores of a given radius there is an optimal surface coverage of acid groups. The optimum can be sharply peaked, indicating that non-optimal surface coverages (either too low or too high) drastically reduce the conductivity of the pore. The theoretical maximum conductivity through a cylindrical nanopore is calculated to be about 0.70 S/cm at 300 K.

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KW - Diffusivity

KW - Nanopore

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Intrinsic relationships between proton conductivity and nanopore size and functionalization

Abstract

Funding

Keywords

UN SDGs

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