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Database of Nonaqueous Proton-Conducting Materials.

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This study created a database of nonaqueous proton conductors, finding that proton affinity doesn't always correlate with activation energy across diverse materials.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Nonaqueous proton-conducting materials are crucial for energy applications.
  • Understanding structure-property relationships is key for designing efficient conductors.
  • Literature data offers a rich source for materials discovery.

Purpose of the Study:

  • To compile a machine-readable database of nonaqueous proton-conducting materials.
  • To investigate the relationship between proton affinity and activation energy.
  • To explore the potential of data science and computational tools in materials design.

Main Methods:

  • Assembled a database from 48 papers, encoding 74 compounds using SMILES.
  • Tabulated 3152 data points including proton conductivity and diffusion coefficients.
  • Utilized Density Functional Theory (DFT) to calculate proton affinity for 18 carriers.

Main Results:

  • The database covers a wide temperature range (-70 to 260 °C).
  • A positive correlation between activation energy and proton affinity was observed for similar molecules.
  • This correlation was not consistently found across a broader range of compounds.

Conclusions:

  • The developed database enables further data-driven analysis of proton conductors.
  • The study highlights limitations in predicting proton conductor performance based solely on proton affinity.
  • Combining literature data with computational methods offers a powerful approach for materials design.