期刊
APPLIED SURFACE SCIENCE
卷 498, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2019.143763
关键词
Metal-decorated; First-principles; Hydrogen storage materials
类别
资金
- National Natural Science Foundation of China [11404275]
- National Basic Research Program of China [2015CB921103]
- Natural Science Foundation of Hunan Province, China [14JJ7037, 2016JJ3123, 2016JJ3118]
- Scientific Research Foundation of Hunan Provincial Education Department [17K086, 16K084, 14C1095]
- Program for Chang Jiang Scholars and Innovative Research Team in University [IRT13093]
Based on first-principle calculations, this study comparatively investigated the structural stability of 6,6,12-graphyne monolayers (GMs) and 6,6,12-graphyne nanotubes (GNs) decorated with light metal atoms (Li, Ca, Sc) for hydrogen storage. It is found that the binding strengths and diffusion energy barriers of metal atoms on GNs are much higher than those of metal atoms on GMs due to the curvature effects of nanotubes. Such strong binding would prevent the agglomeration of metal atoms on GNs, which suggests that metal-decorated GNs will be more suitable for hydrogen storage. Studying the adsorption of molecular hydrogen on metal-decorated GNs revealed that the hydrogen gravimetric density of Li-decorated GNs is only 2.5 wt% because of the high adsorption energy of H-2 (-0.060 to -0.099 eV). However, the gravimetric densities can be as high as 5.6 wt% and 5.4 wt% for Ca- and Sc-decorated GNs, respectively, due to the strong orbital hybridization interaction between metal (Ca and Sc) and hydrogen. Our results suggest that the metal-GN complex is as a highly promising material for hydrogen storage.
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