Thermal stability of interaction between the CO molecules and the Al doped graphene

Abstract

The thermal stability of interaction between CO molecules and Al doped graphene is studied using ab initio molecular dynamics calculations to reveal the adsorption/desorption behavior of the system. With these results, an adsorption–desorption phase diagram was established with atomic thermodynamics. The temperature (T) dependent desorption time τ(T) was determined with a thermal desorption method. The results show that the optimal desorption temperature is 400 K. The effect of T on atomic structure parameters and electrical properties were analyzed. It shows that the maximum variation of electrical conductivity induced by the adsorption occurs at 400 K, indicating that the best sensing performance of the devices should be at this particular temperature.