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 3373
Special Issue Editor
Interests: computational catalysts/materials design for energy conversion and storage; development of computational methods and models for complex catalytic systems; development of high-level quantum mechanical methods for solid-state catalysis
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
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. Processes 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 2400 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
- data science-enabled catalysts/materials design
- multiscale modeling of catalysts/materials
- heterogeneity of catalytic active site
- computational catalyst design
