First-principles investigations on the mechanism of highly sensitive and selective trimethylamine sensing in MoO3

Molybdenum trioxide (MoO3) is an important oxide semiconductor with a broad range of potential applications in electronics, catalysts and gas sensors. Experimentally, it has been demonstrated that MoO3 exhibits ultrahigh sensitivity and selectivity towards trimethylamine (TMA) detection, but the physical mechanism remains elusive. In this work, by using density functional theory based first-principles calculations, we systematically investigated...