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- Title
Solid‐State Hydrogen Storage Origin and Design Principles of Carbon‐Based Light Metal Single‐Atom Materials.
- Authors
Gao, Yong; Li, Zhenglong; Wang, Pan; Li, Chao; Yue, Qiuyan; Cui, Wen‐Gang; Wang, Xiaowei; Yang, Yaxiong; Gao, Fan; Zhang, Mingchang; Gan, Jiantuo; Li, Chenchen; Liu, Yanxia; Wang, Xinqiang; Qi, Fulai; Miao, Jian; Zhang, Jing; Han, Xiao; Du, Wubin; Liu, Cuixia
- Abstract
Solid‐state storage of hydrogen molecules in carbon‐based light metal single‐atom materials is promising to achieve both high hydrogen storage capacity and uptake rate, but there is a lack of fundamental understanding and design principles to guide the rational design of the materials. Here, a theoretical relationship is established between the hydrogen capacity/rate and the structures of the heteroatom‐doped‐graphene‐supported light metal Li single atom materials for high‐efficient solid‐state hydrogen storage, which is verified by combining spectroscopic characterization, H2 adsorption/desorption measurements, and density functional theory (DFT) calculations. Based on the DFT calculations, a novel descriptor Φ is developed to correlate the inherent properties of dopants with the hydrogen storage properties, and further to screen out the best dual‐doped‐graphene‐supported light metal Li single‐atom hydrogen storage materials. The dual‐doped materials have a much higher hydrogen storage capability than the sole‐doped ones and exceed the best carbon‐based hydrogen storage materials so far.
- Subjects
HYDROGEN storage; LIGHT metals; DENSITY functional theory
- Publication
Advanced Functional Materials, 2024, Vol 34, Issue 26, p1
- ISSN
1616-301X
- Publication type
Article
- DOI
10.1002/adfm.202316368