Database of Nonaqueous Proton-Conducting Materials

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.