Computational Catalysts and Materials Design for Energy Conversion and Storage
A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Catalysis Enhanced Processes".
Deadline for manuscript submissions: closed (20 March 2022) | Viewed by 4879
Special Issue Editor
Interests: computational catalysts/materials design; solid-state catalysis; spectroscopy; energy conversion and storage
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational modeling has become a powerful tool in developing novel catalysts and materials for energy conversion and storage, ranging from molecular compounds to solid-state bulk materials and supported nanomaterials. The molecular insights provided by simulations at various scales could not only help with a better understanding of the catalysts and materials, but also guide the experimental design of new systems. Here, in this Special Issue, we identify three frontiers and challenging areas in computational catalyst and materials design for energy conversion and storage:
- development of new computational methods/approaches for energy catalysis;
- computational studies of the heterogeneity of the catalytically active sites;
- data science-enabled computational modeling of catalysts/materials properties and catalytic reaction pathways.
This Special Issue intends to highlight the recent advances of computational methods and approaches for studying challenging problems of catalysts and materials in energy conversion and storage. Both research and review articles are welcome.
Dr. Cong Liu
Guest Editor
Manuscript Submission Information
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Keywords
- computational catalysis
- data science-enabled catalysts/materials design
- multiscale modeling of catalysts/materials
- heterogeneity of catalytic active site
- computational catalyst design
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