Chemical Pattern Recognition And Electronic Structure Applied To The Properties Of Hydrogen Storage Alloy And Electrode

The pattern recognition method was applied to the stability of hydrogen storage alloy hydrides and the effect of different technology factors on the properties of hydrogen storage electrode. Theoretically, the effect of component electronic structure on hydrogen storage properties were investigated by Self-Consistent-Charge Discrete Variational Xa method.1. The pattern recognition method was applied to the formability of hydrogen and hydrogen storage properties of binary transition metals alloys. The results show that the mathematical model describing the formation of hydrogen storage materials of binary transition metal alloys can be built by using chemical bond parameters and pattern recognition method, which is useful for hydrogen storage materials design.2. The discharge capacities and the cycle lifetime for Ni-MH batteries with different technology factors are analyzed by chemical pattern recognition method, and some criteria for improving battery properties are obtained. Binder, conductor and additive are important influencing factors on "battery properties. Besides, binder and conductor act on discharge capacities and cycle lifetime in opposition to each other. Binder and additive are the most significant in influencing on discharge capacities and cycle lifetime, respectively. Reducing the ratios of addictive and conductor in battery and increasing the strengthen of binder are favorable for improving synthetical properties of battery.3. The characteristics and regularities of effects of activation and self-discharge on the properties of Ni-MH battery have been investigated and a simple analysis method for cleaning inferior battery out during initial formation is given.4. The electronic structure of ReNi5 (Re=La, Ce, Pr, Nd) and their hydrides were investigated by the SCC-DV-Xa (Self-Consistent-Charge Discrete Variational X0 ) method. The results show that the stabilities of ReNi5 hydrides are related to charge transferred to hydrogen atom, which is found to be weaken by increase of the transferred charge; there is a strong orbital action between 3d orbit in Ni atom and 4f orbit in Re atom, the orbital action, however, is weaken when hydride is formed; the equilibrium plateau pressure of ReNi5 rises with lowering of Fermi energy of hydride.