Metal-Organic Frameworks: Stability, Conductivity, and Design Strategies for Gas Storage and Energy Conversion

Metal-Organic Frameworks (MOFs) have emerged as a leading class of porous crystalline materials, offering exceptional surface area, tunable pore geometry, and structural “designability” that address key limitations of conventional porous materials — including limited selectivity and low framework tunability. Their recent recognition with the 2025 Nobel Prize in Chemistry has drawn renewed attention to their potential in gas storage and energy conversion, underscoring the importance of resolving the remaining scientific barriers that stand between lab-scale synthesis and real-world deployment. Chief among these are chemical and structural stability under humid or acidic conditions, poor intrinsic electrical conductivity, and the difficulty of characterizing structure-property relationships under operating conditions. Overcoming these challenges is essential for translating MOFs’ unique porosity and tunable metal-site chemistry into durable, scalable materials for gas storage and electrochemical energy conversion.This Research Topic aims to advance the fundamental materials science underpinning MOF performance, rather than surveying their many potential applications. We welcome contributions addressing strategies to enhance framework stability, improve charge transport, enable operando characterization of gas-host interactions and catalytic mechanisms, and develop scalable, reproducible synthesis routes. We particularly encourage work that integrates computational screening and machine learning to guide the rational design of stable, high-performance frameworks — accelerating discovery beyond trial-and-error synthesis.Key goals include:- Elucidating structure-stability relationships that govern MOF degradation under humid, acidic, or electrochemically harsh conditions, and design strategies to mitigate it.- Engineering electronic and ionic charge transport in MOFs and MOF-derived materials (e.g., single-atom catalysts, conductive frameworks) to improve catalytic and electrode performance.- Applying operando and in-situ characterization techniques to resolve gas-host interactions, charge-transfer pathways, and degradation mechanisms under realistic operating conditions.- Developing scalable, reproducible synthesis methods that preserve porosity and functional performance at production-relevant scales.- Using computational screening and machine learning to predict stability, conductivity, and adsorption performance, guiding the rational design of next-generation MOFs.We invite contributions addressing the synthesis-structure-property relationships of MOFs and their derivatives, with emphasis on mechanistic understanding, operando insight, and scalable design principles that connect fundamental chemistry to functional performance.This Research Topic is centered on the following aspects:- Structural and Chemical Stability of MOFs Under Humid, Acidic, or Electrochemical Conditions- Charge Transport Mechanisms in Conductive MOFs and MOF-Derived Materials- Operando and In-Situ Characterization of Gas-Host and Catalytic Interactions in MOFs- Scalable and Reproducible Synthesis Strategies for Functional MOFs- Machine Learning and Computational Screening for Stability- and Performance-Guided MOF Design- MOF-Derived Single-Atom Catalysts: Structure-Activity Relationships- Proton- and Ion-Conducting MOFs for Electrolyte and Membrane Applications- Hybrid MOF-Polymer and MOF-Carbon Composites: Synthesis and Property Optimization- High-Pressure and Cryogenic Hydrogen Storage: Pore Design and Host-Guest Mechanisms- Photoactive and Redox-Active MOFs: Mechanistic Insights into Solar-to-Chemical Conversion Topic editors: Prasun Banerjee, Suresh Kumar Jakka, Jeevan Kumar Padarti, Kiran Kumar Kondamareddy Source: https://www.frontiersin.org/research-topics/82325/metal-organic-frameworks-stability-conductivity-and-design-strategies-for-gas-storage-and-energy-conversion