SPECTROSCOPY, CATALYSIS, AND ENERGY CONVERSION, CROSS-DISCIPLINARY INSIGHTS INTO MOLECULAR AND MATERIAL SYSTEMS

Abstract

The escalating global demand for sustainable energy solutions necessitates innovative approaches to catalysis and energy conversion, where spectroscopy plays a pivotal role in unraveling molecular and material behaviors. This review addresses a critical research gap: the fragmented understanding of cross-disciplinary synergies between spectroscopy, catalysis, and energy conversion, which hinders the development of efficient, scalable systems for renewable energy production and storage. By systematically synthesizing over 200 recent studies (2020–2025), we employ a multidisciplinary methodology that integrates operando spectroscopic techniques (e.g., X-ray absorption spectroscopy, Raman, and infrared spectroscopy) with catalytic mechanisms in molecular and heterogeneous systems, complemented by computational modeling for predictive insights. Key findings reveal that operando spectroscopy enables real-time monitoring of dynamic active sites, such as in single-atom catalysts for CO₂ reduction and water splitting, uncovering previously overlooked transient intermediates that enhance selectivity and stability. In molecular systems, spectroscopic data elucidate ligand effects in homogeneous catalysis for hydrogen evolution, while in materials like metal-organic frameworks (MOFs) and perovskites, it highlights defect engineering for improved photovoltaics and fuel cells. Novel integrations, such as SpectroTAP for catalyst dynamics, demonstrate up to 30% efficiency gains in energy conversion processes. The impact of this work lies in providing a unified framework that accelerates catalyst design for net-zero emissions, fostering advancements in green hydrogen, CO₂ utilization, and solar fuels. By bridging these fields, we propose actionable strategies for overcoming scalability barriers, ultimately guiding policymakers and researchers toward sustainable energy transitions.