We study the proton conductivity properties of MOF-801. We find that MOF-801 possesses intrinsic proton carrier sites, μ₃-OH groups, in clusters yielding the generation of hydrogen-bonding networks with guest water molecules at high relative humidity (RH), facilitating proton transport. Remarkably, this material has a high proton conductivity of 1.82 × 10⁻³ S cm⁻¹ under 98% RH at 90 °C and maintains its performance over an extended time. Our investigations reveal that the increase in proton conductivity is correlated to numerous hydrogen bonds within the MOF structure. The activation energy of this process is low (E_a = 0.21 eV), showing that the protons hop through the membrane by the Grotthus mechanism. Interestingly, density functional theory (DFT) calculations combined with molecular dynamics (MD) simulations show that a water cluster mechanism dominates the proton conductivity in this material via the large number of hydrogen bonds formed at different temperatures and relative humilities.

我们研究了 MOF-801 的质子传导特性。我们发现 MOF-801 具有固有的质子载体位点，μ ₃ -OH 基团，在高相对湿度 (RH) 下与客体水分子产生氢键网络，促进质子传输。值得注意的是，这种材料在 90°C、98% RH 下具有 1.82 × 10 ^-3  S cm ^-1的高质子电导率，并能在很长一段时间内保持其性能。我们的研究表明，质子电导率的增加与 MOF 结构内的众多氢键有关。该过程的活化能较低（E _a = 0.21 eV)，表明质子通过 Grotthus 机制跳过膜。有趣的是，结合分子动力学 (MD) 模拟的密度泛函理论 (DFT) 计算表明，通过在不同温度和相对湿度下形成的大量氢键，水团簇机制主导了该材料的质子传导率。