Database of Nonaqueous Proton-Conducting Materials

Harrison J. Cassady; Emeline Martin; Yifan Liu; Debjyoti Bhattacharya; Maria F. Rochow; Brock A. Dyer; Wesley F. Reinhart; Valentino R. Cooper; Michael A. Hickner

doi:10.1021/acsami.4c22618

Database of Nonaqueous Proton-Conducting Materials

Harrison J. Cassady
, Emeline Martin
, Yifan Liu
, Debjyoti Bhattacharya
, Maria F. Rochow
, Brock A. Dyer
, Wesley F. Reinhart
, Valentino R. Cooper
, Michael A. Hickner

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

Abstract

This work presents the assembly of 48 papers, representing 74 different compounds and blends, into a machine-readable database of nonaqueous proton-conducting materials. SMILES was used to encode the chemical structures of the molecules, and we tabulated the reported proton conductivity, proton diffusion coefficient, and material composition for a total of 3152 data points. The data spans a broad range of temperatures ranging from −70 to 260 °C. To explore this landscape of nonaqueous proton conductors, DFT was used to calculate the proton affinity of 18 unique proton carriers. The results were then compared to the activation energy derived from fitting experimental data to the Arrhenius equation. It was found that while the widely recognized positive correlation between the activation energy and proton affinity may hold among closely related molecules, this correlation does not necessarily apply across a broader range of molecules. This work serves as an example of the potential analyses that can be conducted using literature data combined with emerging research tools in computation and data science to address specific materials design problems.

Original language	English
Pages (from-to)	16901-16908
Number of pages	8
Journal	ACS Applied Materials and Interfaces
Volume	17
Issue number	11
DOIs	https://doi.org/10.1021/acsami.4c22618
State	Published - Mar 19 2025

Funding

This work was supported as part of the Fast and Cooperative Ion Transport in Polymer-Based Materials (FaCT), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy Office of Science User Facility using NERSC award BES-ERCAPm4305. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under grant no. DGE1255832 for Maria F. Rochow. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.

Keywords

Python
acid-doped
database
imidazole
nonaqueous molecules
proton conductivity
proton exchange membrane
small molecules

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10.1021/acsami.4c22618

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title = "Database of Nonaqueous Proton-Conducting Materials",

abstract = "This work presents the assembly of 48 papers, representing 74 different compounds and blends, into a machine-readable database of nonaqueous proton-conducting materials. SMILES was used to encode the chemical structures of the molecules, and we tabulated the reported proton conductivity, proton diffusion coefficient, and material composition for a total of 3152 data points. The data spans a broad range of temperatures ranging from −70 to 260 °C. To explore this landscape of nonaqueous proton conductors, DFT was used to calculate the proton affinity of 18 unique proton carriers. The results were then compared to the activation energy derived from fitting experimental data to the Arrhenius equation. It was found that while the widely recognized positive correlation between the activation energy and proton affinity may hold among closely related molecules, this correlation does not necessarily apply across a broader range of molecules. This work serves as an example of the potential analyses that can be conducted using literature data combined with emerging research tools in computation and data science to address specific materials design problems.",

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doi = "10.1021/acsami.4c22618",

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AU - Dyer, Brock A.

AU - Reinhart, Wesley F.

AU - Cooper, Valentino R.

AU - Hickner, Michael A.

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KW - proton conductivity

KW - proton exchange membrane

KW - small molecules

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Database of Nonaqueous Proton-Conducting Materials

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