Database of Nonaqueous Proton-Conducting Materials

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.