Modeling and Simulation of Next-Generation Catalytic Materials for Energy and Environment Applications
A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".
Deadline for manuscript submissions: 30 May 2025 | Viewed by 130
Special Issue Editors
Interests: computational catalysis; petrochemical catalysts; fuel cell
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
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
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2200 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- computational catalysis
- metal catalysts
- metal oxides
- composite catalysts
- zeolites
- molecular sieves
- carbon-based catalysts
- biocatalysts
- photocatalysts
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.
Further information on MDPI's Special Issue polices can be found here.
