Catalytic Carbon Valorization for a Sustainable Future: Integrating Thermocatalysis, Plasma-Assisted Catalysis, and Density Functional Theory (DFT)

Accelerating the transition toward a circular, low-carbon economy requires efficient technologies for converting carbon-containing waste streams, including carbon dioxide, methane, and industrial effluents, into valuable products. Conventional thermocatalytic processes have enabled important advances in carbon utilization but often remain constrained by high activation energies, thermodynamic limitations, catalyst deactivation, and limited selectivity. Recent studies have demonstrated the potential of advanced supported catalysts, mixed metal oxides, doped zeolites, and ceria- and niobia-based systems to improve catalytic performance. In parallel, plasma-assisted catalysis has emerged as a promising non-equilibrium approach for activating stable molecules under milder conditions. Density Functional Theory (DFT), microkinetic modeling, and related computational methods are increasingly being used to identify active sites, clarify reaction mechanisms, and guide catalyst design. However, stronger integration between experimental catalysis, plasma chemistry, computational modelling, and process assessment is still needed to establish transferable design principles and accelerate the development of scalable and sustainable carbon-conversion technologies.This Research Topic aims to bring together research on thermocatalysis, plasma-assisted catalysis, and computational surface science to address fundamental and applied challenges in carbon valorization. Particular emphasis will be placed on the development of robust, cost-effective, and selective catalysts capable of converting carbon dioxide, methane, and other carbon-containing feedstocks into fuels, synthesis intermediates, and high-value chemicals under energy-efficient conditions. The Research Topic will also examine how experimental measurements and computational approaches can be combined to identify catalyst descriptors, understand structure–activity relationships, predict catalyst stability, and optimize reaction pathways. By connecting advances in catalyst synthesis, reaction engineering, plasma processing, and theoretical chemistry, the collection seeks to support the development of sustainable, reliable, and industrially relevant strategies for carbon management and utilization.To gather further insights into catalytic and computational approaches for sustainable carbon valorization, this Research Topic will cover both fundamental and applied studies, while recognizing the need to assess catalyst performance under realistic operating conditions and at relevant process scales. We welcome articles addressing, but not limited to, the following themes:• O₂ reduction, hydrogenation, reforming, and conversion through thermal, plasma-assisted, electrochemical, or hybrid catalytic systems.• Thermocatalytic valorization of methane, light hydrocarbons, biomass-derived molecules, and industrial carbon-containing waste streams.• Non-thermal plasma technologies and plasma–catalyst synergies for activating stable molecules under mild conditions.• Design, synthesis, and characterization of advanced catalysts and supports, including ceria, niobia, alumina, zeolites, mixed metal oxides, and doped materials.• DFT, ab initio modelling, molecular simulations, and microkinetic analysis of catalytic active sites and reaction mechanisms.• Computationally guided catalyst discovery, descriptor development, and structure–activity relationship analysis.• Reaction networks, surface intermediates, mass transfer, heat transfer, and transport phenomena in catalytic and plasma-assisted processes.• Catalyst stability, regeneration, poisoning, sintering, carbon deposition, and deactivation under realistic operating conditions.• Reactor design, process intensification, energy efficiency, scale-up, and techno-economic assessment of carbon-valorization technologies.• Life-cycle assessment, environmental impacts, circular-economy considerations, and sustainability metrics for catalytic carbon conversion.• Integration of experimental validation with computational predictions for the development of transferable and industrially relevant catalytic strategies.We welcome Original Research, Methods, Reviews, Mini Reviews, Perspectives, Brief Research Reports, Hypothesis and Theory, Technology and Code, Commentaries, Opinions, and other relevant article types supported by the journal. Topic editors: Toyin Shittu, Babatunde Oladipo, Olumide Bolarinwa Ayodele Source: https://www.frontiersin.org/research-topics/84579/catalytic-carbon-valorization-for-a-sustainable-future-integrating-thermocatalysis-plasma-assisted-catalysis-and-density-functional-theory-dft