Experimentally validated design principles of heteroatom-doped-graphene-supported calcium single-atom materials for non-dissociative chemisorption solid-state hydrogen storage

Yong Gao, Zhenglong Li, Pan Wang, Wen-Gang Cui, Xiaowei Wang, Yaxiong Yang, Fan Gao, Mingchang Zhang, Jiantuo Gan, Chenchen Li, Yanxia Liu, Xinqiang Wang, Fulai Qi, Jing Zhang, Xiao Han, Wubin Du, Jian Chen (), Zhenhai Xia () and Hongge Pan ()
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Yong Gao: Institute of Science and Technology for New Energy Xi’an Technological University
Zhenglong Li: Institute of Science and Technology for New Energy Xi’an Technological University
Pan Wang: Northwestern Polytechnical University
Wen-Gang Cui: Institute of Science and Technology for New Energy Xi’an Technological University
Xiaowei Wang: University of North Texas
Yaxiong Yang: Institute of Science and Technology for New Energy Xi’an Technological University
Fan Gao: Institute of Science and Technology for New Energy Xi’an Technological University
Mingchang Zhang: Institute of Science and Technology for New Energy Xi’an Technological University
Jiantuo Gan: Institute of Science and Technology for New Energy Xi’an Technological University
Chenchen Li: Institute of Science and Technology for New Energy Xi’an Technological University
Yanxia Liu: Institute of Science and Technology for New Energy Xi’an Technological University
Xinqiang Wang: Institute of Science and Technology for New Energy Xi’an Technological University
Fulai Qi: Institute of Science and Technology for New Energy Xi’an Technological University
Jing Zhang: Northwestern Polytechnical University
Xiao Han: Northwestern Polytechnical University
Wubin Du: Zhejiang University
Jian Chen: Xi’an Technological University
Zhenhai Xia: University of New South Wales
Hongge Pan: Institute of Science and Technology for New Energy Xi’an Technological University

Nature Communications, 2024, vol. 15, issue 1, 1-14

Abstract: Abstract Non-dissociative chemisorption solid-state storage of hydrogen molecules in host materials is promising to achieve both high hydrogen capacity and uptake rate, but there is the lack of non-dissociative hydrogen storage theories that can guide the rational design of the materials. Herein, we establish generalized design principle to design such materials via the first-principles calculations, theoretical analysis and focused experimental verifications of a series of heteroatom-doped-graphene-supported Ca single-atom carbon nanomaterials as efficient non-dissociative solid-state hydrogen storage materials. An intrinsic descriptor has been proposed to correlate the inherent properties of dopants with the hydrogen storage capability of the carbon-based host materials. The generalized design principle and the intrinsic descriptor have the predictive ability to screen out the best dual-doped-graphene-supported Ca single-atom hydrogen storage materials. The dual-doped materials have much higher hydrogen storage capability than the sole-doped ones, and exceed the current best carbon-based hydrogen storage materials.

Date: 2024
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DOI: 10.1038/s41467-024-45082-9

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