Reactive ability and bong strength analysis on Al(OH)(3) crystals with three different crystalline

The crystal structure models of three kinds of different Al(OH)3 crystals, which are gibbsite, bayerite and nordstradite, are built respectively according to the corresponding experimental crystal lattice. Geometry optimizations are implemented by CASTEP program module using general gradient approximation (GGA) and local density approximation (LDA) methods respectively based on density functional theory (DFT). Total energy, electronic structure, atomic and bond populations are also calculated. The calculation results of total energy indicate that gibbsite is steadier than the other two from the point of view of energy, and the effect of basis set of GGA-PW91 is highest. At the same time, energy bond structure and density of states calculated at GGA-PW91 and LDA-CA-PZ levels show that the different of energy gap ΔE (ELUMO-EHOMO) at the first group of BZ is not obvious, and that the highest value of ΔE of gibbsite is more lower than the other two Al(OH)3 crystals. It may be likely to say that gibbsite may be more active than the other two crystals. According to the analysis of populations, it can be found that bond populations value of H-O and Al-O bonds of gibbsite is smallest in three different Al(OH)3 crystals, it is to say that the combination force of H-O and Al-O bonds of gibbsite is smallest and gibbsite may be more easier to be calcined theoretically.