Molecular Scale Research of Energy Materials
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 October 2025 | Viewed by 1134
Special Issue Editor
Interests: density functional theory; photoelectric material; computational spectroscopy; chemical physics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The envisaged green transition will require, for being sustainable, the design of new materials. It involves the collection, storage, and conversion of energy, which has led to the research of a series of energy materials, such as photocatalytic materials, perovskite materials, lithium battery materials, biomass energy materials, etc.
Although the actual functioning of energy devices occurs at the macroscopic scale, this is due to chemical and physical processes originating at the molecular scale. The periodic crystalline unit comprising up to a few tens of atoms determines light absorption and charge transport. Free energy surfaces of a molecular complex in proximity to a surface determine its catalytic activity.
This Special Issue is focused on experimental and theoretical/computational contributions tackling the properties at the molecular scale of the extended family of energy materials. It focuses on the latest research on energy materials from the molecular scale to the design and synthesis of energy materials, electron and ion transport mechanisms, catalytic activity, and energy conversion mechanisms. We also welcome methodological reports introducing novel or improved experimental or theoretical/computational approaches.
Dr. Paolo Umari
Guest Editor
Manuscript Submission Information
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Keywords
- photovoltaics
- density functional theory
- quantum chemistry
- catalysis
- surfaces
- charge transport
- catalytic activity
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