Solid‐State Hydrogen Storage Origin and Design Principles of Carbon‐Based Light Metal Single‐Atom Materials

Author:

Gao Yong1,Li Zhenglong1,Wang Pan2,Li Chao1,Yue Qiuyan1,Cui Wen‐Gang1,Wang Xiaowei3,Yang Yaxiong1,Gao Fan1,Zhang Mingchang1,Gan Jiantuo1,Li Chenchen1,Liu Yanxia1,Wang Xinqiang1,Qi Fulai1,Miao Jian1,Zhang Jing2,Han Xiao2,Du Wubin4,Liu Cuixia5,Wan Yiyang3,Yang Yu‐Chia3,Xia Zhenhai6ORCID,Pan Hongge1ORCID

Affiliation:

1. Institute of Science and Technology for New Energy Xi'an Technological University Xi'an 710021 China

2. School of Materials Science and Engineering Northwestern Polytechnical University Xi'an 710072 China

3. Department of Materials Science and Engineering Department of Chemistry University of North Texas Denton TX 76203 USA

4. School of Materials Science and Engineering Zhejiang University Hangzhou 310058 P. R. China

5. School of Materials Science and Chemical Engineering Xi'an Technological University Xi'an 710021 China

6. School of Chemical Engineering University of New South Wales Sydney NSW 2052 Australia

Abstract

AbstractSolid‐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.

Funder

National Key Research and Development Program of China

National Natural Science Foundation of China

Publisher

Wiley

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