| 초록 |
Hydrogen peroxide (H2O2) is one of the high essential chemicals by human; its utility is not confined to the primary industrial chemistry, but permeates into the routine life of us such as disinfectants. The production, however, mostly relies on an indirect process by the oxidation of a substituted anthraquinone only for bulk sizes. The demand for small scale production stimulates the direct synthesis methods, one of which recently focuses on the reactions of H2 and O2 on Pd or its derivatives. In this work, we developed ReaxFF for the Pd/H/O system to describe the direct synthesis of H2O2 on Pd surface. With the developed force field, molecular dynamics (MD) simulations were carried out with (1 0 0), (1 1 0) and (1 1 1) surfaces of Pd and the results coincided with the experiments which states that (1 1 0) surface shows the best productivity but the selectivity is best on (1 1 1) based on the lattice alignment with H2O2. However, we found that the developed ReaxFF cannot describe the surface reactions exactly, so modification on this problem is ongoing. |
