Atomistic insights into heterogeneous reaction of hydrogen peroxide on alumina particles: Combining DFT calculation and ReaxFF molecular dynamics simulations

Abstract Recently, the heterogeneous reaction between hydrogen peroxide and mineral dust particles has a significant effect in the tropospheric chemistry. In this research, a comprehensive and multiscale theoretical study for the heterogeneous interaction between alumina particles and H2O2 has been performed. It is found that H2O2 and H2O could approach to alumina particle via molecular adsorption and decompose adsorption. The H2O2/H2O molecule adsorbs on the alumina by the weaker interactions between its O atom and surface Al atom. The electrostatic effect dominates the attractive part of the adsorption energy and the induction effect is another important attractive part of the binding energy. Besides, H2O2 and H2O decompose on the surface to form Al-OH bond and the surface Al atom is oxide after this interaction. The calculation also showed that the uptake of H2O2 on alumina is suppressed with the increase of humidity, and it may because water molecules could compete for the surface reaction sites. Based on these findings here, we hope it can be useful for further understanding the effect of the heterogeneous reaction between hydrogen peroxide and particulate matter on human health.