Theoretical and Experimental Research on Catalytic Hydrogen Evolution
A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".
Deadline for manuscript submissions: 28 February 2026 | Viewed by 13
Special Issue Editors
Interests: density functional theory; machine learning; high-entropy catalytic materials; energy; hydrogen evolution; two-dimensional catalytic materials design
Special Issue Information
Dear Colleagues,
Efficient hydrogen evolution is pivotal to ensuring a renewable-energy future, yet current catalysts still fall short of the activity, durability, and cost targets required for large-scale electrolysis and photochemical water splitting. This Special Issue seeks to accelerate progress by fostering synergistic contributions from both theoretical and experimental points of view. We invite the submission of original research, mini-reviews, and perspective articles that advance our mechanistic understanding, uncover new catalyst motifs, and bridge the gap between atomistic insight and technological relevance.
Topics of interest include, but are not limited to, the following:
- Design, synthesis, and operando characterization of HER electrocatalysts (metals, alloys, chalcogenides, carbides, nitrides, single-atom catalysts, 2D materials).
- Photocatalytic and photoelectrochemical HER systems, including tandem devices and plasmonic enhancement.
- First-principles calculations, microkinetic modeling, and machine-learning-guided discovery of active sites.
- In situ/operando spectroscopy, electrochemical impedance, and isotope-labeling studies that resolve reaction pathways.
- Strategies for durability testing, degradation diagnostics, and scalable electrode fabrication.
By integrating rigorous theoretical predictions with cutting-edge experimental validation, this Special Issue aims to define next-generation design principles for sustainable and cost-effective hydrogen production
Dr. Lixin Chen
Dr. Hongli Wang
Guest Editors
Manuscript Submission Information
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Keywords
- hydrogen evolution reaction (HER)
- electrocatalysis
- photocatalysis
- single-atom catalysts
- operando spectroscopy
- machine learning
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