CAJ | 학술논문

研究电场中MgO分子与H2的相互作用是探索MgO材料储氢性能的基础．在B3LYP/6-31G??水平上研究了电场中H2在MgO分子上的吸附行为．结果给出电场中单个H2在Mg/O上的吸附能由无电场时-0．021/-0．099 eV提高到场强为0．005 a． u.时的-0．037/-0．139 eV． H2吸附在O离子上时,电场效应更显著．电场中MgO分子最多能吸附10个H2,相应的质量密度达33wt%．表明电场诱导MgO材料吸附H2是一种具有潜力的储氢方法．通过电子结构分析讨论了电场中MgO分子储氢的机理．
연구전장중MgO분자여H2적상호작용시탐색MgO재료저경성능적기출．재B3LYP/6-31G??수평상연구료전장중H2재MgO분자상적흡부행위．결과급출전장중단개H2재Mg/O상적흡부능유무전장시-0．021/-0．099 eV제고도장강위0．005 a． u.시적-0．037/-0．139 eV． H2흡부재O리자상시,전장효응경현저．전장중MgO분자최다능흡부10개H2,상응적질량밀도체33wt%．표명전장유도MgO재료흡부H2시일충구유잠력적저경방법．통과전자결구분석토론료전장중MgO분자저경적궤리．
The study on the interaction between H2 and MgO molecule under external electric field is the basis for exploring the properties of hydrogen storage of MgO-based materials. The adsorption properties of H2 on a MgO molecule under external electric field are studied at the level of B3 LYP/6-31 G??. The results show that the external electric field can efficiently enhance the adsorption energy of single H2 on the Mg/O ions from-0. 021/ -0. 099 eV without electric field to -0. 037/ -0. 139 eV with the field intensity of 0. 005 a. u. , re-spectively. The electric field effect on O ion is more significant than that of Mg ion. Under the electric field, a MgO molecule can adsorb ten H2 molecules at most, and the corresponding mass density of hydrogen storage rea-ches to 33wt%. Our results suggest that the electric field-induced adsorption of H2 on the MgO-based materi-als is a potential method for hydrogen storage. The interaction between MgO molecule and H2 under electric field is also discussed by the analysis of electronic structure.