Computational Catalysis for Sustainability
A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".
Deadline for manuscript submissions: 30 June 2024 | Viewed by 104
Special Issue Editors
Interests: computational electrocatalysis; energy conversion and storage; surface chemistry and electrochemistry; carbon materials; graphene
Special Issues, Collections and Topics in MDPI journals
Interests: molecular structure; gas-phase thermochemistry; gas-phase reaction profiles; adsorption (chemisorption and physisorption); surface reactions; heterogeneous catalysis
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In the pursuit of a sustainable and clean energy future, computational catalysis stands out as a dynamic and pivotal research field that has witnessed remarkable growth in recent years. The past decade has seen exponential progress in computational speed and the development of robust software tools, enabling the realization of more realistic models (e.g., defects, solvation, thermal effects, etc.) and the application of powerful analysis techniques for deciphering chemical mechanisms and identifying active sites. Incorporating cutting-edge machine learning and descriptor-based methods has further propelled the exploration of catalyst screening, enabling the identification of promising candidates for sustainable catalysis with unparalleled efficiency. As computational catalysis continues to evolve, its impact on clean energy solutions and sustainability is expected to become ever more profound.
This Special Issue aims to publish original computational-based investigations and reviews within the broad field of catalysis. This includes the development of new computational techniques and screening methods, as well as the rigorous application of current computational tools for discovering new catalysts, reaction mechanisms, or catalytic processes. All fields of catalysis that are driven by a substantial computational component, including, but not limited to, heterogeneous, homogeneous, organocatalysis, biocatalysis, photocatalysis, electrocatalysis, and environmental catalysis, will be considered.
Prof. Dr. Igor A. Pašti
Dr. José R. B. Gomes
Prof. Dr. Kai Exner
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 2700 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
- sustainable energy
- clean energy solutions
- chemical mechanisms
- catalyst screening
- machine learning
- descriptor-based methods
- catalyst discovery
- reaction mechanisms
- environmental catalysis
