In the dynamic field of materials science, computational modeling has emerged as a crucial tool, illuminating the intricate dynamics of systems across various scales. This technique is particularly instrumental in investigating phenomena such as surface reactions, gas adsorption, and energy storage, marrying atomic-level details with macroscopic observations. This synthesis not only enhances our theoretical understandings but also informs practical applications, making it indispensable in optimizing material performance for catalysis, adsorption, and energy-related functionalities. Despite significant advancements, gaps remain in our comprehensive understanding of these interactions, underscoring the ongoing need for refined simulations that can predict and enhance material behavior under operational conditions.

This Research Topic aims to dissect and address the complexities of material behaviors across these diverse scales, focusing primarily on applications in surface reactions, gas adsorption, contaminant treatment, and energy production/storage. With global challenges like environmental pollution and the search for sustainable energy solutions on the rise, advancing our understanding of material functionalities at both microscopic and macroscopic levels becomes imperative. By combining the latest computational models with experimental validations, this topic seeks to propel material optimization forward, enhancing both efficacy and sustainability in real-world applications.

To further peer into the multifaceted interactions within these material systems, this topic will cover a broad spectrum of research. The scope of contributions includes but is not limited to the following themes:

- Computational and Theoretical Models: Studies that dissect material behaviors from atomic to macro scales, with an emphasis on their application in energy, adsorption, and surface reactions.
- Surface Interactions: Manuscripts that delver into the chemistry of surfaces, understanding reaction mechanisms, and the modifications that optimize material performance in catalysis and adsorption.
- Gas Adsorption and Contaminant Treatment: Research focusing on material designs tailored for efficient gas adsorption and environmental contaminant mitigation, enriched with computational insights.
- Energy Production and Storage: Investigations into materials engineered for enhancing energy conversion and storage capabilities, with a focus on surface and interface phenomena.
- Theoretical-Experimental Integration: Papers that seamlessly integrate computational predictions with experimental data to refine and validate material designs for practical deployment.

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Frontiers in Materials

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