Molecular Engineering for Advanced Energy Materials and Catalytic Systems
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 September 2026 | Viewed by 76
Special Issue Editor
Interests: green synthesis and catalysis; CO2 capture and utilization; organometallics; perovskite solar cell
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The rational design of functional systems at the molecular scale is revolutionizing the development of sustainable energy technologies and catalytic processes, with molecular engineering—encompassing precise synthesis, atomic-level modulation, and mechanistic understanding—enabling unprecedented control over material properties and reaction pathways. Such approaches are proving to be pivotal in terms of enhancing energy conversion efficiency, storage capacity, and catalytic selectivity, directly addressing global challenges in decarbonization and renewable energy utilization. From tailoring interfacial dynamics in photovoltaic materials to optimizing charge storage mechanisms in electrochemical devices, and from designing selective catalysts for CO2 utilization to engineering robust electrodes for batteries, molecular-scale innovation drives progress across disciplines.
We are pleased to invite you to contribute to this Special Issue on Molecular Engineering for Advanced Energy Materials and Catalytic Systems, which aims to highlight molecular-scale design as a unifying paradigm for energy materials (e.g., photovoltaics, supercapacitors, and batteries) and catalytic systems (e.g., CO2 conversion, water splitting, and nitrogen fixation). We welcome studies that decode structure–property relationships through molecular manipulation, bridging fundamental insights with functional applications.
In this Special Issue, original research articles and reviews are welcome, and research topics may include (but are not limited to) the molecular engineering strategies for the following areas:
Energy Conversion and Storage Materials
Examples: self-assembled monolayers for perovskite solar cells; functionalized electrodes for supercapacitors or batteries; engineered electrolytes for enhanced ion transport.
Heterogeneous and Homogeneous Catalysis
Examples: catalysts for CO2 utilization; catalytic systems for sustainable fuel production; MOF/COF catalysts for chemical synthesis.
Interfacial and Defect Engineering
Examples: molecular passivation of surfaces/defects; tailored electrode-electrolyte interfaces; dynamic structural control under operando conditions.
Theory-Guided Molecular Design
Examples: machine learning-accelerated discovery of molecular materials; DFT/MD simulations of reaction pathways or charge transfer.
Emergent Characterization Techniques
Examples: in situ spectroscopy/microscopy probing molecular dynamics; advanced X-ray detection materials and techniques.
We look forward to receiving your contributions.
Dr. Ye Yuan
Guest Editor
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- molecular engineering
- energy materials
- catalytic systems
- batteries
- supercapacitors
- energy conversion
- self-assembled monolayers
- CO2 utilization
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