Simulation Study on the Improvement of MgH2 Hydrogen Evolution Performance by Ti Compound and Graphene Composite Doping
With the help of the first-principles calculation method,the paper simulates the effect of Ti compound and graphene co-doping on the hydrogen evolution performance of MgH2 to solve the problems of high temperature and slow dynamics of hydrogen evolution.It finds that MgH2 co-doped with Ti compound and graphene can weaken the Mg-H bond of MgH2 more effectively through the calculation of bond length,bond angle,and interaction energy,as well as the weakening effect of TiO2/graphene is the strongest.It reveals the charge transfer of MgH2 molecules on different Ti compounds/graphene surfaces by charge differential density calculation and calculates the hydrogen desorption enthalpy of Mg4H8 clusters on different Ti compound/graphene surfaces to proves that TiO2/graphene has the best effect on improving the hydrogen desorption performance of MgH2.
万方数据
维普
