From First-Principles Descriptors to Device Performance: A Quantitative Review and Meta-Analysis of Two-Dimensional Electrocatalysts for Green Hydrogen Production and Fuel Cells

Source abstract

Green hydrogen and fuel cells are central to renewable-energy systems, yet their deployment remains constrained by sluggish electrocatalytic kinetics, scarce noble metals, insufficient durability, and weak translation from theoretical activity to device performance. Two-dimensional electrocatalysts offer high surface accessibility, tunable electronic structures, and engineerable active sites; however, fragmented computational and experimental evidence prevents reliable cross-material comparison. This review will systematically connect first-principles descriptors with reaction-, electrode-, and device-level performance for the hydrogen evolution, oxygen evolution, and oxygen reduction reactions. Following PRISMA 2020, eligible computational, experimental, and integrated studies will be identified, critically appraised, and assembled into a harmonized database spanning structural stability, adsorption free energies, electronic descriptors, overpotentials, Tafel slopes, current densities, turnover frequencies, durability, electrolyzer efficiency, and fuel-cell power density. Random-effects meta-analysis, subgroup analysis, meta-regression, correlation testing, sensitivity analysis, and publication-bias assessment will quantify performance trends and DFT-to-experiment agreement across graphene derivatives, transition-metal dichalcogenides, MXenes, layered hydroxides, Janus structures, heterostructures, and atomically dispersed catalysts. Particular attention will be given to solvation, electrode potential, surface reconstruction, catalyst loading, and mass transport as origins of prediction–performance divergence. The resulting evidence framework will establish reproducible benchmarking practices and a multiscale roadmap for translating first-principles-designed two-dimensional catalysts into durable, scalable, practical hydrogen technologies.