Temperature dependence of adsorption and desorption dynamics of NO2 molecule on boron-doped graphene

Abstract

Two-dimensional materials have promised an important application as gas sensors due to their big surface areas. Although it's conceptually attractive, the real performance may be dramatically altered at finite temperatures. Therefore, to find out the underlying physical mechanism or dynamics at finite temperatures is of importance before any actual application. Here, we find that boron-doped graphene (BG) should be an ideal sensor to detect gas molecules such as NO2. Our results from first-principle molecular dynamics simulations show NO2 molecule can adsorb stably on BG at room temperature. Furthermore, its desorption time from BG is in the level of micro-seconds (ms), which has fully met the standards of industrial applications. The desorption time will be further decreased to the pico-seconds (ps) level at higher temperature, promising an opportunity for BG to detect the NO2 molecule using more accurate and sensitive measuring techniques, for example femtoseconds laser or terahertz pulses.