Enhanced Hydrogen Storage Capacity in OLi3-Decorated Holey Graphitic Carbon Nitride Monolayer

• DOI: 10.1021/acsami.4c17116
• Publication Date: 2024-12-23T05:35:39Z
• Authors: Ningning Zhang; Mingyu Wu; Jiwen Li; Wenting Lv; Jinghua Guo; Yu Yang; Yujuan Zhang; Ping Zhang
• Keywords: Gravimetric analysis; Graphitic carbon nitride

The primary challenge hindering the widespread adoption of hydrogen energy is its storage, highlighting need for effective storage media. In this study, we utilize first-principles calculations to systematically evaluate superalkali cluster OLi3 decorated on a CN monolayer potential as an efficient material. Our findings reveal that binds each side through charge transfer mechanism, exhibiting binding 12.32 eV per OLi3. cluster, when integrated into OLi3-decorated monolayer, displays loss charge, thereby creating localized electric field around cluster. This phenomenon facilitates polarized adsorption process combination orbital interactions, electrostatic and van der Waals forces. maximum number molecules can be adsorbed by 2(OLi3)-decorated 12. average molecule 0.185 eV, with gravimetric density 9.45 wt %, significantly exceeding target set U.S. Department Energy (6.5 %). Additionally, effects temperature pressure performance indicate hydrogen-adsorbed structures remain stable at room under mild pressure. These results suggest may serve promising material reversible storage.