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研究电场中MgO分子与H_2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H_2在Mg/O上的吸附能由无电场时-0.021/-0.099eV提高到场强为0.005a.u.时的-0.037/-0.139eV.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H_2,相应的质量密度达33wt%.表明电场诱导MgO材料吸附H_2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.
Studying the interaction between MgO and H 2 in the electric field is the basis of exploring the hydrogen storage properties of MgO.At the B3LYP / 6-31G ** level, the adsorption behavior of H 2 on MgO in the electric field is studied.Results The single H_2 The adsorption energy on Mg / O increases from -0.021 / -0.099eV in the absence of electric field to -0.037 / -0.139eV in the field strength of 0.005au. When H 2 is adsorbed on O ions, the electric field effect is more remarkable. In the electric field, MgO The molecule can adsorb at most 10 H 2 and the corresponding mass density reaches 33wt%, indicating that H 2 adsorption by electric field on MgO material is a potential hydrogen storage method.The mechanism of hydrogen storage of MgO molecules in electric field is discussed by electron structure analysis.