Advanced Functional Materials Design and Computation
A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Materials Processes".
Deadline for manuscript submissions: 31 October 2025 | Viewed by 27
Special Issue Editors
Interests: DFT; electrochemical catalysis; functional materials
Special Issues, Collections and Topics in MDPI journals
Interests: electrocatalysts; catalytic mechanism; novel electrode materials for secondary batteries; novel spin-polarized materials and magnetic coupling mechanism
Interests: plasma-catalytic process; advanced catalyst material; conjugate plasma system
Special Issue Information
Dear Colleagues,
The Special Issue on Advanced Functional Materials Design and Computation showcases cutting-edge developments in density functional theory (DFT), machine learning (ML), and machine-learned atomic potentials for the design of functional materials and catalysts aimed at advancing sustainable chemistry. This issue addresses critical global challenges in energy and environmental sustainability by highlighting how computational and machine-learning techniques are accelerating the development of innovative materials and catalytic systems.
Topics for this Special Issue include materials for solar cells and thermoelectrics aimed at improving energy harvesting and conversion efficiency. This issue also encompasses advanced catalytic systems for hydrogen production and ammonia synthesis, with a focus on green and energy-efficient processes. Further, it explores recent progress in CO2 capture and conversion technologies, alongside catalytic strategies for biomass valorization to produce renewable fuels and chemicals.
Contributions regarding computational tools and material design strategies that bridge theory and experiment, accelerating the discovery and optimization of next-generation materials, are particularly encouraged. Overall, this Special Issue highlights the pivotal role of functional materials and catalysis in enabling sustainable chemical processes and advancing the transition toward a circular economy.
Dr. Xue Yong
Prof. Dr. Jing Wang
Guest Editors
Dr. Yuxiang Cai
Guest Editor Assistant
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
- density
- functional theory (DFT)
- machine learning (ML)
- and machine-learned atomic potentials
- green energyies
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