文献类型：期刊文献

英文题名：Three-dimensional diffusion of molecular hydrogen in graphdiyne: a first-principles study

作者：Zhang, Hongyu[1];Zhao, Xiaoyang[2,3];Zhang, Meng[1];Luo, Youhua[1];Li, Guihua[2,3];Zhao, Mingwen[2,3]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China;[3]Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China

年份：2013

卷号：46

期号：49

外文期刊名：JOURNAL OF PHYSICS D-APPLIED PHYSICS

收录：;EI(收录号：20135117108666);WOS:【SCI-EXPANDED(收录号:WOS:000327887500038)】；

基金：This work was supported by the Fundamental Research Funds for the Central Universities (No WM1214043), the National Natural Science Foundation of China (Nos 11304096, 91221101 and 11204079), the Natural Science Fund for Distinguished Young Scholars of Shandong Province (No JQ201001), and the Natural Science Foundation of Shanghai (No 12ZR1407000).

语种：英文

外文关键词：Hydrogen storage - Diffusion in solids - Diffusion barriers - Diffusion in liquids - Van der Waals forces - Unloading

摘要：First-principles calculations with van der Waals correction included are carried out to investigate the intercalation and diffusion of molecular hydrogen in single-layer and bulk graphdiyne, which is crucial for understanding and improving the hydrogen storage capacity of graphdiyne. Different intercalation sites and hydrogen molecular orientations have been considered and compared. It is found that configurations with the axis of the hydrogen molecule parallel to graphdiyne layers are favoured. In contrast to graphite where hydrogen diffusion is restricted within the interlayer space, the unique porous structure of graphdiyne enables three-dimensional diffusion of hydrogen (in-plane diffusion and out-plane diffusion) with moderate energy barriers, thus ensuring easy hydrogen loading and unloading. The in-plane diffusion barriers largely depend on the interlayer distance, whereas the interlayer spacing has little effect on the out-plane diffusion barriers. This experimentally available novel carbon allotrope is expected to find applications in hydrogen storage.