Adsorption and Dissociation of Molecular H-2 on Li2MgN2H2 Surface

作者：Wang Qiang^*; Chen Zhiqian; Yu Wenbin; Chen Yungui

来源：Rare Metal Materials and Engineering, 2012, 41(11): 1975-1979.

• hydrogen storage material
• first principle
• adsorption and dissociation
• reaction transition state

The electronic structure and surface energy of Li2MgN2H2 were calculated by the first principle, and then the transition state of molecular H-2 adsorption and dissociation on the lowest energy (100) surface was analyzed for re-hydrogenation of Li2MgN2H2. The results show that the Mg-Mg-Li site on the lowest energy (100) surface is the most stable for molecular H2 adsorption and dissociating, where the related energies for these two reactions are about -0.1898 eV and 0.84 eV (81 kJ/mol), respectively. This indicates that the activation energy for re-hydrogenation of Li2MgN2H2 is apparently too high, and it results in the slow reaction rate of hydrogenation.

• 出版日期2012-11
• 单位西南大学