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: closed (30 June 2024) | Viewed by 1413
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
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Keywords
- computational catalysis
- sustainable energy
- clean energy solutions
- chemical mechanisms
- catalyst screening
- machine learning
- descriptor-based methods
- catalyst discovery
- reaction mechanisms
- environmental catalysis
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