Thermal driven desorption of surface impurities is probed based on coupled Monte Carlo–heat flow–molecular dynamics simulations. Such adsorbates can lead to plasma formation during the operation of high-power microwave systems with various negative outcomes and so need to be curtailed. Our study attempts to obtain temperature thresholds for desorbing different surface contaminants such as C2, O2, CO, and CO2. The results show that carbon-based adsorbates on copper (chosen as an example anode material) could be ejected at a relatively modest surface temperature of 650 K. On the other hand, reactive species such as oxygen are very stable due to their large cohesive energies. Our calculations further suggest the benefit of using a platinum coating layer, as the noble metal is robust with strong resistance to oxidation.