Sodium decorated net-Y nanosheet for hydrogen storage and adsorption mechanism: A first-principles study*

Project supported by the National Natural Science Foundation of China (Grant No. 11804169) and the Natural Science Foundation of Jiangsu Province of China (Grant No. BK20180741).

Wang Yunlei1, Chen Yuhong2, †, Wang Yunhui3, ‡
       

Top and side views of charge density differences for H2 adsorption on Na-decorated net-Y: (a) 1 H2, (b) 2 H2, (c) 3 H2, and (d) 4 H2. Light blue and yellow areas represent electron accumulation and depletion, respectively.