Modeling and Simulation of Next-Generation Catalytic Materials for Energy and Environment Applications

Dear Colleagues,

In recent years, catalytic materials have played an increasingly pivotal role in driving innovations within the energy and environment sectors, particularly in the realms of industrial catalysis and fuel cell technology. These advances have been instrumental in pushing the boundaries of sustainability and efficiency. However, the complexity of these materials necessitates enhanced computational tools to fully comprehend their behavior and optimize their performance.

This Special Issue, titled "Modeling and Simulation of Next-Generation Catalytic Materials for Energy and Environment Applications", seeks to highlight the leading computational methodologies being applied to the study of catalytic materials designed for energy and environment related applications. The aim is to bring together cutting-edge research that utilizes state-of-the-art computational tools such as density functional theory (DFT), molecular dynamics (MD), Monte Carlo (MC) simulations, and numerical modeling to explore the fundamental aspects of catalytic processes and material design.

We welcome contributions that address the following topics:

• Theoretical frameworks for predicting and understanding the reactivity of novel catalytic materials;
• Computational studies on the optimization of industrial catalysts for enhanced performance;
• Insights into the electrochemical reactions facilitated by fuel cell catalysts through computational analysis;
• Innovations in multiscale modeling strategies to bridge the gap between microscopic and macroscopic properties of catalytic systems;
• Development of new computational algorithms and methodologies to simulate complex catalytic phenomena.

This Special Issue will serve as a platform for disseminating groundbreaking research and fostering interdisciplinary collaboration among scientists engaged in the theoretical and computational aspects of catalysis. By sharing your work, you will contribute to the advancement of knowledge in this vital field and help shape future directions in catalytic material design.

We look forward to receiving your contributions, which may include original research articles, review papers, and perspectives.

Sincerely,

Dr. Houyu Zhu
Dr. Lianming Zhao
Guest Editors

Manuscript Submission Information

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• computational catalysis
• metal catalysts
• metal oxides
• composite catalysts
• zeolites
• molecular sieves
• carbon-based catalysts
• biocatalysts
• photocatalysts