Nanomaterials-Enabled Energy Storage and Conversion: Theoretical Insights
A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".
Deadline for manuscript submissions: 23 January 2026 | Viewed by 20
Special Issue Editor
2. Key Laboratory of Biomass Chemical Engineering of Ministry of Education, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China
Interests: first-principles calculations; computational chemistry; electrocatalytic; atomic catalyst; energy storage and conversion
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In the era of the rapid development of sustainable energy technologies, nanomaterials have emerged as a transformative force in energy storage and conversion systems, owing to their unique size-dependent properties, high surface-to-volume ratios, and tunable structures. However, unlocking the full potential of these materials requires in-depth theoretical understandings of their underlying mechanisms, from atomic-scale interactions to macroscopic performance. This Special Issue of Nanomaterials aims to bridge the gap between experimental advancements and theoretical knowledge, providing a platform for researchers to showcase cutting-edge theoretical insights that drive the rational design, optimization, and innovation of nanomaterial-based energy devices. By integrating theoretical methodologies with material science, we seek to uncover new principles, address fundamental challenges, and inspire future breakthroughs in energy-related nanotechnology. A wide range of the topics covered is included below:
- Theoretical research on electrode and electrolyte nanomaterials for energy storage battery systems;
- Theoretical studies on nanocatalytic materials for photo/electro/thermal catalytic reactions;
- Machine learning and high throughput in the development of novel energy materials;
- Advanced computational approaches for nanomaterial–energy interfaces;
- Multi-scale modeling of hierarchical nanostructured energy systems;
- Novel theoretical frameworks for energy-related nanomaterial designs.
Dr. Dashuai Wang
Guest Editor
Manuscript Submission Information
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Keywords
- energy storage
- energy conversion
- theoretical calculations
- computational materials science
- density functional theory
- molecular dynamics simulation
- machine learning
- nanoscale reaction mechanisms
- interfacial engineering
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