Self-assembly gridding α-MoO3 nanobelts for highly toxic H2S gas sensors

•A simple method to prepare self-assembly gridding α-MoO3 nanobelts.•Significant gas sensing property of sensitivity, selectivity and stability.•3D dynamic electronic local functions innovatively reveals adsorption mechanism.

We reported the highly toxic H2S sensor based on self-assembly gridding α-MoO3 nanobelts prepared by electron beam vapor deposition method. With three dimensional surface modification of porous structures that self-assembly gridding α-MoO3 nanobelts constructed, this sensor could detect H2S gas with the concentration of as low as 1 ppm and also possess the excellent selectivity and stability. More importantly, the ab initio molecular dynamics simulations was employed to elucidate the H2S gas adsorption mechanisms of sensor based on MoO3 nanobelts by calculating three-dimensional dynamically changing images of electronic local functions of H2S-MoO3 interface, firstly and directly predicting the interfacing action between H2S and MoO3. It unambiguously suggests the capability of self-assembly gridding α-MoO3 nanobelts acting as a high toxic H2S gas sensor for environmental monitoring and safety forecast of poisonous gas in agricultural, industrial and medical fields, and the scientific significance in sight into the gas mechanisms of gas sensors alike.