Active Sites in Motion: Principles, Materials Platforms, and Sustainable Applications in Heterogeneous Catalysis
Year: 2026
Type: preprint
Abstract: Heterogeneous catalysis stands as a cornerstone of modern chemical science, underpinning the sustainable production of fuels, chemicals, and materials across industries ranging from petroleum refining to environmental protection. This review provides a comprehensive, entry-level guide to the current frontiers of heterogeneous catalysis, structured to move from fundamental principles to advanced materials, characterization methodologies, and real-world applications. We frame the discussion around three linked questions: What is the active site? How is it measured under working conditions? And how can it be rationally designed for sustainable chemistry? Beginning with surface phenomena and classic kinetic frameworks, we examine the evolving conceptual landscape of active sites from isolated single atoms and dual-atom ensembles to dynamic, defect-rich interfaces that restructure under reaction conditions. A critical exposition of operando and in situ characterization methods reveals how the field is transitioning from static, ex situ descriptions to dynamic, site-resolved understanding. We then survey frontier materials platforms, including zeolites, metal–organic frameworks (MOFs), metal oxides, single-atom catalysts, and carbon-based systems, illustrating how synthesis strategies such as defect engineering, confinement, and interfacial tuning enable precise control over reactivity and selectivity. These materials foundations are linked to sustainable reaction classes in biomass valorization, CO2 utilization, green synthesis, and energy conversion. We further discuss the emerging role of computational modeling, machine learning, and knowledge graphs in accelerating catalyst discovery, alongside the pressing need for reproducibility and standardized benchmarking. Throughout, we emphasize the integration of site-specific characterization, theoretical insight, and sustainability-driven objectives.
Source: ChemRxiv
Institution: Syracuse University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7204797810