Aluminum nanotubes as an efficient catalyst for hydrogen production via thermochemical water splitting: a reactive molecular dynamics simulation

Water splitting is the process of using energy to break down water molecules into hydrogen and oxygen. The use of an aluminum catalyst in the thermochemical process can help to increase the efficiency and rate of the reaction. Furthermore, aluminum is a relatively inexpensive material that can be easily produced, making it an appealing option for use in large-scale water-splitting operations. We investigated the reaction mechanism between aluminum nanotubes and water at various temperatures using reactive molecular dynamic simulations. We found that an aluminum catalyst makes it possible to split water at temperatures higher than T > 600 K. It was also observed that the yield of H2 evolution is dependent on the diameter of the Al nanotube and decreases with increasing size. During the process of splitting water, the inner surfaces of the aluminum nanotubes are seen to be severely eroded, as shown by changes in the aspect ratio and solvent-accessible surface area. In order to compare the H2 evolution efficiency of water with other solvents, we also split a variety of solvents, including methanol, ethanol, and formic acid. We presume that our study will give researchers enough knowledge to create hydrogen through thermochemical process in the presence of an aluminum catalyst by dissociating water and other solvent molecules.