Recently, the international top-tier journal Nature Communications(IF=16.6) published the latest research results from ourInstitute of Science and Technology For New Energyofour university, led by young faculty member Gao Yong, on solid-state hydrogen storage materials based on non-dissociative chemisorption carbon-based single-atom materials. The paper is titled Experimentally validated design principles of heteroatom-doped-graphene-supported calcium single-atom materials for non-dissociative chemisorption solid-state hydrogen storage(DOI:https://doi.org/10.1038/s41467-024-45082-9).
Non-dissociative chemisorption solid-state hydrogen storage materials possess the dual advantages of high hydrogen storage density of chemical reaction-based hydrogen storage materials (such asMgH2,LiBH4, etc.) and excellent kinetic performance of physical adsorption-based hydrogen storage materials (such as porous carbon, graphene, etc.). However, the current theoretical framework for solid-state hydrogen storage cannot guide the design of non-dissociative solid-state hydrogen storage materials at the atomic and electronic levels to meet the requirements of hydrogen storage.
This study systematically addresses the above issues through a research strategy of theoretical exploration, experimental validation, and two-way interaction. By employing quantum computation, theoretical analysis, and experimental verification, we have proposed for the first time internationally a generalized design principle for experimentally validated heteroatom-doped-graphene-supported calciumsingle-atom non-dissociative solid-state hydrogen storage materials. This breakthrough establishes a foundation for the design theory of carbon-based solid-state hydrogen storage materials and proposes new ideas for the research of solid-state hydrogen storage materials, which are of significant inspirational significance.
This research introduces for the first time internationally the "level-filling theory" for hydrogen storage of non-dissociative chemisorption carbon-based single-atom materials and verifies it experimentally, guiding material design. It also proposes for the first time internationally the intrinsic descriptor Φ for the design process of heteroatom-doped-graphene-supported calcium single-atom hydrogen storage materialsand provides an explanation of the essence of the descriptor from the electron level. Simultaneously, the research designs, prepares, tests, and characterizes the materials, verifying the proposed theories, and proposes a generalized design principle for non-dissociative chemisorption carbon-based single-atom hydrogen storage materials.
Original article link:https://www.nature.com/articles/s41467-024-45082-9
Home
