Cassady Harrison J, Martin Emeline, Liu Yifan, Bhattacharya Debjyoti, Rochow Maria F, Dyer Brock A, Reinhart Wesley F, Cooper Valentino R, Hickner Michael A
Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, Michigan 48824-1312, United States.
Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley 94720-8099, California, United States.
ACS Appl Mater Interfaces. 2025 Mar 19;17(11):16901-16908. doi: 10.1021/acsami.4c22618. Epub 2025 Mar 9.
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.
这项工作将48篇论文（代表74种不同的化合物和混合物）汇编成一个关于非水电导率材料的机器可读数据库。使用SMILES对分子的化学结构进行编码，我们将报告的质子传导率、质子扩散系数和材料组成制成表格，共有3152个数据点。数据涵盖了从-70到260°C的广泛温度范围。为了探索这种非水电导率材料的情况，使用密度泛函理论（DFT）计算了18种独特质子载体的质子亲和力。然后将结果与通过将实验数据拟合到阿伦尼乌斯方程得出的活化能进行比较。结果发现，虽然活化能与质子亲和力之间广泛认可的正相关可能在密切相关的分子之间成立，但这种相关性不一定适用于更广泛的分子范围。这项工作是一个潜在分析的例子，即可以使用文献数据结合计算和数据科学中的新兴研究工具来解决特定的材料设计问题。
