Functional Materials: Cross-Scale Innovations from Molecular Design to Macroscopic Applications

Dear Colleagues,

Functional materials consist of a class of material systems engineered mainly to carry targeted physical, chemical, or biological functionalities, with applications in energy conversion, information storage, environmental remediation, catalysis, and biomedicine. The convergence of nanotechnology, molecular engineering, and computational science has expanded functional materials research from single-scale approaches (e.g., molecular or bulk materials) to cross-scale collaborative design, forming a tripartite "molecule–nano–macro" paradigm. This Topic explores recent advances in molecular-based, nanoscale, macrostructural, and catalytic functional materials, focusing on design strategies, performance optimization, and interdisciplinary applications. The above-mentioned main themes can involve, but are not limited to, the following sub-themes:

1. Molecular-Scale Functional Materials

• Molecular design and dynamic response;
• Metal–organic frameworks (MOFs) and covalent organic frameworks (COFs);
• Dynamic covalent chemical networks.

2. Nanoscale Functional Materials

• Surface/interface engineering of nanocatalysts;
• Low-dimensional nanomaterials and quantum effects;
• Nano–bio interfaces and delivery systems.

3. Macroscale Structural Functional Materials

• Bioinspired multiscale architectures;
• Smart materials and active response systems;
• Metamaterials and artificial microstructures.

4. Catalytic Functional Materials

• Mechanisms and activity regulation in heterogeneous catalysis;
• Photo-/electrocatalytic energy conversion materials;
• Single-atom and cluster catalysis.

5. Cross-Scale Integration and Synergy

• Molecular–nano–macro multiscale manufacturing;
• Multiphysics coupling and intelligent control.

We particularly encourage explorations in emerging interdisciplinary frontiers, such as the following:

• Computational Paradigm-Driven Innovation: Integration of machine learning, quantum computing, and materials genome engineering;
• Sustainability and Circular Design: Bio-based materials, degradable systems, and low-carbon manufacturing;
• Extreme Environment Adaptability: Ultra-stable functional materials for aerospace, deep-sea, and nuclear applications;
• Convergence with Life Sciences: Life-like materials, synthetic organelles, and bio–non-bio interface engineering.

This Topic aims to foster open, inclusive academic exchange, advancing functional materials innovation from fundamental research to industrial transformation.

Dr. Hongda Li
Dr. Shaonan Gu
Dr. Xintong Liu
Dr. Yanjun Zhao
Dr. Fangzhi Wang
Dr. Zhanglei Ning
Dr. Xiong He
Topic Editors