Research Article
Artificial neural network-driven robust model for estimating hydrogen bonded formation potential towards rational design of MOFs proton conductors
Chain | Vol.2, Issue 4, 2025 |
pp. 293-303
Significant advancements have been made in metal-organic frameworks (MOFs) for proton
conductivity in proton exchange membrane fuel cells; however, a comprehensive and
rational design road map for these materials remains under explored, particularly
regarding the quantitative contributions of internal structural factors (proton donor-acceptor
types and spatial distances) and external environmental factors (temperature and humidity)
to hydrogen-bond formation. In this study, the hydrogen-bonded network formation potential
(ФH) is proposed based on these factors to establish structure-property relationship
of MOFs via artificial neural network (ANN) model, by which a linear function relationship has
been fitted to facilitate the rational design of MOFs, providing a simple assessment
of proton conductivity performance in reverse. As a proof of concept, UiO-66-NH2-SO3H with varying group ratios was fabricated, and UiO-66-NH2-SO3H-1:5 exhibited favorable proton conductivity (0.08 S∙cm–1) due to the favorable matching of Brönsted acid-base pairs, which facilitates the
extensive formation of hydrogen-bonded networks. The proposed hydrogen-bonded network
formation potential is expected to advance the design and synthesis of MOF-based proton-conductive
materials, serving as a valuable index for the proton exchange membrane fuel cell
research community.
DOI: 10.23919/CHAIN.2025.000018 Cited: 1 Download: 0
