Hydrogen storage capacity of Li-adsorbed BC3 sheet tuned by the Li atom coverage rate

•Li-adsorbed BC3 sheets exhibit different hydrogen storage capacities.•Binding energy between Li atoms and the BC3 sheet prevents clustering of Li atoms.•Storage capacities of Li-BC3 complex can reach 12.57 wt% hydrogen.•Hydrogen storage capacities of Li-BC3 satisfy the DOE requirements.

In this study, we performed first principles total energy calculations to investigate the hydrogen storage capacities of Li-adsorbed BC3 sheets with various levels of Li atom coverage. We found that composite structures may be obtained with three levels of Li atom coverage, i.e., 8.3%, 25.0%, and 33.3%, where all the metal atoms could be adsorbed strongly on both sides of the BC3 sheet without clustering. The results of our calculations showed that these Li-BC3 complex structures possess hydrogen storage capacities of 5.18, 10.11, and 12.57 wt%, respectively. The latter two values satisfy the DOE requirements.

Graphical abstractLi-adsorbed BC3 sheets prevent the clustering of Li atoms and they exhibit different hydrogen storage capacities, which can reach 12.5 wt% hydrogen,thereby satisfying the DOE requirements.Figure optionsDownload full-size imageDownload as PowerPoint slide