Research Topic

Computational Design of Advanced Materials for Hydrogen Storage and Production

About this Research Topic

Advanced materials for hydrogen storage and production have been in dramatic development during recent years. Advanced materials act as the important role in many systems, including electrocatalytic hydrogen evolution reaction, photocatalytic hydrogen production, hydrogen storage in metal hydrides and hydrogen detection. Development of advanced materials have been the key research topics in the field of energy, chemical engineering, material science, catalysis, and physical chemistry. Currently, experimental synthesis of materials has been in great progress. However, the rational design of energy storage materials is a huge challenge due to the highly complicated reaction system, the indescribable evolution of material structure, the variety of reaction selectivity, and the puzzling reaction mechanisms.

The aim of this Research Topic is to cover the state-of-the-art studies on advanced materials for hydrogen storage and production in the view of computational design. The topics of prospective publications include, but are not limited to:

• Theoretical study on the hydrogen binding mechanism, storage capacity, and dehydrogenation kinetics in hydrogen storage materials,
• Design of effective thermal catalysts, electrocatalysts and photocatalysts for effective hydrogen production,
• Revealing mechanism of ionic migration at molecular and atomic level in hydrogen storage materials,
• Structure-property relationship in hydrogen storage materials, especially for adsorption, desorption, and electronic structure,
• Machine learning assisted development of novel hydrogen storage materials.


Keywords: computational design, advanced materials, hydrogen storage, hydrogen production


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

Advanced materials for hydrogen storage and production have been in dramatic development during recent years. Advanced materials act as the important role in many systems, including electrocatalytic hydrogen evolution reaction, photocatalytic hydrogen production, hydrogen storage in metal hydrides and hydrogen detection. Development of advanced materials have been the key research topics in the field of energy, chemical engineering, material science, catalysis, and physical chemistry. Currently, experimental synthesis of materials has been in great progress. However, the rational design of energy storage materials is a huge challenge due to the highly complicated reaction system, the indescribable evolution of material structure, the variety of reaction selectivity, and the puzzling reaction mechanisms.

The aim of this Research Topic is to cover the state-of-the-art studies on advanced materials for hydrogen storage and production in the view of computational design. The topics of prospective publications include, but are not limited to:

• Theoretical study on the hydrogen binding mechanism, storage capacity, and dehydrogenation kinetics in hydrogen storage materials,
• Design of effective thermal catalysts, electrocatalysts and photocatalysts for effective hydrogen production,
• Revealing mechanism of ionic migration at molecular and atomic level in hydrogen storage materials,
• Structure-property relationship in hydrogen storage materials, especially for adsorption, desorption, and electronic structure,
• Machine learning assisted development of novel hydrogen storage materials.


Keywords: computational design, advanced materials, hydrogen storage, hydrogen production


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

26 February 2021 Abstract
28 May 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

26 February 2021 Abstract
28 May 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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