In this work, three additives BiOX (BiOI, BiOBr, and BiOF) for Al-H2O reaction have been synthesized using chemical methods. SEM analysis shows that the structure of BiOF is nanoparticles, while BiOBr and BiOI have flower-like structures composed of nanosheets. Then, Al-BiOI, Al-BiOBr, and Al-BiOF composites have been prepared using the ball milling method. The effect of halogen ions on the performance of hydrogen generation from Al hydrolysis has been explored. The results indicate that the conversion yields of Al-BiOBr, Al-BiOI, and Al-BiOF for hydrogen generation are 96.3%, 95.3%, and 8.9%, respectively. In particular, the maximum hydrogen generation rate (MHGR) of Al-BiOI is as high as 3451.8 mL g-1 min-1, eight times higher than that of Al-BiOBr. Furthermore, the influence rule of BiOX (X = F, Cl, Br, and I) on Al-H2O reaction has been studied using density functional theory. The results illustrate that HI can be more easily adsorbed on the Al surface as compared with HF, HCl, and HBr. Meanwhile, the bond length between halogen ions and the Al atom increased in the order of F-, Cl-, Br-, and I-. Therefore, the dissociation of I- from the Al surface becomes easier and will expose more active sites to enhance the reaction activity of Al. In summary, the BiOI has the most favorable performance to Al-H2O reaction.
Keywords: Al-H2O reaction; BiOX (X = F, Br and I); density functional theory; hydrogen generation; mechanism.