Throughout our BOMD simulations, we did not observe any decomposition of DIMP on alumina within the 200 -600 • C temperature range (decomposition did occur at higher temperatures, which is discussed later in this paper). At lower temperatures, the high computational cost of these simulations only permits explorations of short time intervals; therefore, BOMD simulations alone do not permit a routine exploration of the complete reaction dynamics. One can sidestep this limitation by using advanced computational techniques such as metadynamics simulations (MetaD), which we describe further below. In short, MetaD bypasses the sampling limitations of traditional molecular dynamics by applying a history-dependent biasing potential as a function of time to enable efficient sampling of the free energy surface. The free energy surface itself is defined over a set of collective variables (CVs), which are carefully chosen to provide a complete description of the system's slow degrees of freedom. The decomposition process is characterized by the breaking of various bonds within the DIMP molecule on the alumina surface. For this reason, we utilized two CVs, shown in Figure , for our accelerated sampling simulations. The CV specifies the coordination number (CN) during the MetaD simulations, which is expressed as a function of the distance between two atoms: