Computational Studies of Novel Function Materials
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".
Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 10773
Special Issue Editor
Interests: electronic structure; electrocatalysis; semiconductor; computational chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In recent years, there has been an explosion of new material discoveries. Low-dimensional material, including two-dimensional material, one-dimensional nanotube, and zero-dimensional C60, exhibits various special properties and applications and presents a broad field of modification possibilities. Beyond single-layer materials, multiple-layered materials, including transition-metal dichalcogenides (TMD), and MXene (transition metal carbides, nitrides, or carbonitrides), have also shown their propensity for different applications. Furthermore, metal–organic frameworks (MOFs) are big family materials that consist of metal ions or clusters connecting to organic ligands to form one-, two-, or three-dimensional structures. Those new rising materials have been investigated as catalysts, adsorbents, electrodes, and electrolytes, and all these great developments of functional material discovery have led to a new era in material discovery.
Computations have provided a strong ability to accelerate material discovery. For instance, computations for spectrum, stability exploration of new materials, electronic and optical properties, molecular dynamics, adsorption ability, carrier mobility, reactions energies, and barriers of materials have been employed for defining and analyzing a new material from a theoretical aspect.
Thus, computational studies are of particular importance for promoting the discovery of a larger number of new functional materials for different applications in material science. In light of the growing demand for new functional materials in various applications and the strong power of computations implemented in material discovery, we have decided to publish a Special Issue, “Computational Studies of Novel Function Materials”.
Topics of particular interest include but are not limited to the following:
- Computations on newly discovered nanomaterials;
- Nanocatalysts toward energy-related applications;
- Adsorbent materials;
- New electrode materials for battery applications;
- New electrolyte materials, especially solid electrolyte materials.
Dr. Shiru Lin
Guest Editor
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Keywords
- DFT computations
- functional materials
- energetic materials
- nanocatalysts
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