Theoretical Simulations on Single-Atom Materials

Dear Colleagues,

Single-atom materials (e.g., single-atom catalysts, two-dimensional single-atom systems) have become a research hotspot in the fields of materials science and chemistry due to their unique electronic structures and excellent catalytic properties. Theoretical simulations (e.g., density functional theory calculations) play an irreplaceable role in revealing the structure–activity relationships of single-atom materials, elucidating reaction mechanisms, and designing new functional materials. Advances in high-performance computing have enabled theoretical calculations to handle large systems containing hundreds of atoms, paving the way for in-depth exploration of the performance and diverse application properties of single-atom materials. For example, in single-atom catalytic systems, DFT simulations can construct possible reaction pathways, calculate the energy barriers of each elementary reaction, reveal the rate-determining steps and key intermediates, and provide theoretical verification of the reaction mechanism.

This Special Issue focuses on theoretical calculations and simulations of single-atom materials, covering the following topics:

• The stability and electronic structure of single-atomic materials;
• The reaction mechanism of single-atom catalysis;
• Multi-scale simulation of single-atom materials;
• Frontier applications and challenges of theoretical simulations on single-atomic materials;
• Machine learning on the property of single-atom materials.

This Special Issue aims to showcase innovative advancements in theoretical calculations, materials science, and catalysis, with a focus on promoting rational design and practical applications of single-atom materials. Researchers in related fields are invited to submit original research articles or comprehensive reviews.

We look forward to receiving your contributions.

Dr. Hongping Li
Guest Editor

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