Theoretical Prediction of Hydrogen Storage on ZnO Sheet

作者：Hongxiang Si, Lu Peng, James R. Morris, Bicai Pan · 发表于：The Journal of Physical Chemistry C · 年份：2011 · DOI：10.1021/jp111394v · 被引用次数：42 · 研究领域：Hydrogen Storage and Materials、Graphene research and applications、Ammonia Synthesis and Nitrogen Reduction

Using first-principles calculations, we investigate the adsorption behavior of hydrogen on the planar hexagonal ZnO sheet. Our calculations find that the planar ZnO monolayer preferably adsorbs hydrogen molecules, where a hydrogen molecule attaches to one oxygen atom with binding energy of ∼0.13 eV. This implies that the interaction between a hydrogen molecule and the ZnO sheet is stronger than that between a hydrogen molecule and graphene. We predict that each oxygen atom in a ZnO sheet can adsorb two hydrogen molecules on opposite sides of the sheet, and thus the gravimetric density for hydrogen storage on ZnO sheet is evaluated to be about 4.7 wt % at zero temperature. Furthermore, our calculations show that the gravimetric density for hydrogen storage on ZnO sheet reaches 1.5–2.1 wt % at 298 K and 5 MPa. This suggests that, despite their weight, ZnO sheets may have potential applications in hydrogen storage.