Computational Approaches for Advanced Catalytic Systems toward Sustainable Hydrogen Production and Energy Conversion

The global transition toward low-carbon energy systems has accelerated the development of sustainable hydrogen technologies as a promising pathway for renewable energy utilization and decarbonization. Hydrogen production through water electrolysis, photocatalytic processes, and renewable feedstock conversion provides important opportunities for reducing dependence on fossil fuels and supporting future clean energy infrastructures. However, the large-scale implementation of hydrogen technologies remains constrained by challenges associated with catalytic activity, reaction efficiency, material stability, and economic feasibility. Developing advanced catalytic systems requires a comprehensive understanding of reaction mechanisms, active sites, and structure–performance relationships. Recent advances in computational chemistry, including density functional theory (DFT), first-principles calculations, molecular simulations, and data-driven modeling, have provided powerful tools for predicting catalytic properties, elucidating reaction pathways, and accelerating the discovery of high-performance materials. By bridging theoretical insights with experimental development, computational approaches are increasingly becoming essential for the rational design of efficient and durable catalysts for hydrogen production and energy conversion.This Research Topic aims to highlight recent advances in the design, understanding, and optimization of advanced catalytic systems for sustainable hydrogen production and energy conversion. The collection seeks to bring together interdisciplinary research at the interface of computational chemistry, catalysis, materials science, and hydrogen energy technologies.Particular attention will be given to computationally assisted investigations of catalytic materials and reaction mechanisms involved in hydrogen generation processes, including electrocatalytic and photocatalytic water splitting, hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and emerging renewable hydrogen production pathways. Contributions exploring catalyst design strategies, electronic structure regulation, defect engineering, surface and interface effects, and theoretical descriptors for catalytic activity and stability are particularly encouraged.Furthermore, this Research Topic welcomes studies integrating computational predictions with experimental validation, machine learning-assisted catalyst discovery, multiscale simulations, and advanced modeling approaches for improving catalytic efficiency, selectivity, durability, and scalability. Research addressing biomass-derived hydrogen production, catalytic conversion of renewable resources, and sustainable energy conversion processes is also within scope.By connecting computational insights with catalytic innovation and practical hydrogen technologies, this Research Topic aims to advance the development of efficient, stable, and cost-effective catalytic systems for future clean energy applications.This Research Topic welcomes Original Research Articles, Review Articles, Mini Reviews, Perspectives, and Methods articles addressing advanced catalytic systems for sustainable hydrogen production and energy conversion.Topics of interest include, but are not limited to:• Computational design and theoretical investigation of catalytic materials for hydrogen production; • Density functional theory (DFT), first-principles calculations, and molecular simulations of catalytic reactions; • Electrocatalytic and photocatalytic systems for hydrogen evolution, oxygen evolution, and overall water splitting; • Reaction mechanisms, active-site identification, and structure–activity relationships of catalytic materials; • Electronic structure regulation, defect engineering, surface modification, and interface engineering of catalysts; • Machine learning and artificial intelligence-assisted catalyst discovery and performance prediction; • Multiscale modeling approaches for catalytic processes and energy conversion systems; • Computational studies of biomass-derived hydrogen production and renewable feedstock conversion; • Integration of computational predictions with experimental synthesis, characterization, and validation; • Catalyst stability, degradation mechanisms, and strategies for improving long-term performance and scalability. Contributions that provide new insights into catalytic mechanisms, computational catalyst design, and practical hydrogen production technologies are particularly encouraged. Topic editors: Ayyaz Mahmood, Aleksey E. Kuznetsov Source: https://www.frontiersin.org/research-topics/84647/computational-approaches-for-advanced-catalytic-systems-toward-sustainable-hydrogen-production-and-energy-conversion