From Molecular Design to Functional Performance: Advanced Materials for Energy and Environmental Technologies
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".
Deadline for manuscript submissions: 30 June 2026 | Viewed by 1
Special Issue Editor
Interests: electrochemical water splitting; electrolysis; OER; HER; thin films; nanomaterials; Li-ion batteries; Na-ion batteries; symmetric/asymmetric electrochemical supercapacitors; solid-state supercaacitors
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Special Issue Information
Dear Colleagues,
The rapid escalation of global energy consumption and environmental pollution has intensified the demand for advanced molecular and materials-based solutions for sustainable energy generation, conversion, harvesting, storage, purification, and degradation technologies. At the forefront of this effort are molecularly engineered organic, inorganic, and hybrid materials whose physicochemical properties can be precisely tuned through rational synthesis, compositional control, morphology engineering, and interface design. Innovations in nanostructuring, defect modulation, heteroatom incorporation, and surface functionalization have enabled significant breakthroughs in electrochemical energy storage systems—including supercapacitors, lithium-ion batteries (LIBs), sodium-ion batteries (SIBs)—as well as in energy conversion processes such as oxygen evolution (OER), hydrogen evolution (HER), methanol oxidation, urea oxidation, and advanced electrocatalysis. Equally important are molecular-level strategies for pollutant removal, hazardous material degradation, water purification, and advanced oxidation processes (AOPs), where catalytic efficiency, selectivity, and durability are governed by interfacial reaction pathways and electronic structure.
This Special Issue, “From Molecular Design to Functional Performance: Advanced Materials for Energy and Environmental Technologies”, aims to showcase cutting-edge research that bridges molecular science with functional material design, emphasizing how atomic- and molecular-scale insights translate into enhanced macroscopic performance. We welcome original research articles and comprehensive reviews addressing material synthesis methodologies, structure–morphology–performance relationships, organic–inorganic hybrid systems, and mechanistic investigations supported by in-situ/operando characterization, computational chemistry, and density functional theory (DFT). Contributions focusing on reaction kinetics, adsorption energetics, charge-transfer mechanisms, degradation pathways, and catalyst reconstruction phenomena are particularly encouraged. By integrating experimental innovation with molecular-level understanding and theoretical modeling, this Special Issue seeks to advance next-generation materials and catalytic systems for sustainable energy technologies and environmental remediation.
Dr. Abu Talha Aqueel Ahmed
Guest Editor
Manuscript Submission Information
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Keywords
- molecular design
- molecular engineering
- functional materials
- organic–inorganic hybrid materials
- nanostructured materials
- morphology engineering
- surface and interface chemistry
- defect and vacancy engineering
- electrocatalysis
- photocatalysis
- photoelectrochemical systems
- energy generation and conversion
- energy harvesting
- energy storage
- supercapacitors
- lithium-ion batteries (LIBs)
- sodium-ion batteries (SIBs)
- oxygen evolution reaction (OER)
- hydrogen evolution reaction (HER)
- overall water splitting
- methanol oxidation reaction (MOR)
- urea oxidation reaction (UOR)
- advanced oxidation processes (AOPs)
- pollutant removal and degradation
- hazardous material degradation
- water purification
- environmental remediation
- charge transfer and reaction kinetics
- structure–property–performance relationships
- in situ and operando spectroscopy
- electrochemical characterization
- density functional theory (DFT)
- molecular modeling and simulation
- reaction mechanisms
- catalyst stability and reconstruction
- sustainable and green materials
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