This study employs Density Functional Theory (DFT) calculations and traditional all-atom Molecular Dynamics (MD) simulations to reveal atomistic insights into a task-specific Deep Eutectic Solvent (DES) supported by graphene oxide with the aim of mimicking its application in the natural gas desulfurization process. The DES, composed of N,N,N′,N′-tetramthyl-1,6-hexane diamine acetate (TMHDAAc) and methyldiethanolamine (MDEA) supported by graphene oxide, demonstrates improved efficiency in removing hydrogen sulfide from methane. Optimized structure and HOMO-LUMO orbital analyses reveal the distinct spatial arrangements and interactions between hydrogen sulfide, methane, and DES components, highlighting the efficacy of the DES in facilitating the separation of hydrogen sulfide from methane through DFT calculations. The radial distribution function (RDF) and interaction energies, as determined by traditional all-atom MD simulations, provide insights into the specificity and strength of the interactions between the DES components supported by graphene oxide and hydrogen sulfide. Importantly, the stability of the DES structure supported by graphene oxide is maintained after mixing with the fuel, ensuring its robustness and suitability for prolonged desulfurization processes, as evidenced by traditional all-atom MD simulation results. These findings offer crucial insights into the molecular-level mechanisms underlying the desulfurization of natural gas, guiding the design and optimization of task-specific DESs supported by graphene oxide for sustainable and efficient natural gas purification.

Zeolitic imidazolate framework-8 (ZIF-8) has emerged as a material for electrochemical energy conversion, serving dual primary roles in fuel cell technologies: (i) as an electrocatalyst precursor for oxygen reduction reaction (ORR) and methanol oxidation reaction (MOR) through pyrolysis-derived N-doped porous carbons and metal–nitrogen–carbon (M–N–C) structures, and (ii) as a membrane component that enhances proton conductivity via imidazole-mediated Grotthuss hopping while suppressing fuel crossover through molecular sieving. This comprehensive review systematically evaluates ZIF-8 performance across multiple fuel cell types, including primarily proton exchange membrane fuel cells (PEMFCs), as well as direct methanol fuel cells (DMFCs), anion exchange membrane fuel cells (AEMFCs), and microbial fuel cells (MFCs), while also covering related electrochemical applications such as zinc–air batteries, supercapacitors, and water splitting devices, where ZIF-8-derived materials demonstrate improved catalytic activity. The review examines structure–performance relationships, highlighting strategies such as heteroatom doping, bimetallic synergy, hierarchical porosity engineering, and polymer composite fabrication that have enabled ZIF-8-based catalysts to achieve ORR half-wave potentials and PEMFC power densities, rivaling commercial Pt/C systems. ZIF-8 composite membranes demonstrate proton conductivities in polybenzimidazole systems and effective methanol blocking. Despite improved progress, challenges persist regarding long-term stability, scalable synthesis, and degradation mechanism understanding. This review critically analyzes recent advances, identifies performance-limiting factors across applications, and outlines future research directions for developing commercially viable ZIF-8-based electrochemical technologies.