作者：Lei Zhang, Zhongli Liu, Long Jin, Binbin Zhang, Haitao Zhang, Minhao Zhu, Weiqing Yang
关键字：H2S gas sensor, MoO3, ab initiomolecular dynamics, electronic local functions
论文来源：期刊
发表时间：2016年
We reported the highly toxic H2S sensor based on self-assembly gridding -MoO3nanobelts prepared byelectron beam vapor deposition method. With three dimensional surface modification of porous struc-tures that self-assembly gridding -MoO3nanobelts constructed, this sensor could detect H2S gas withthe concentration of as low as 1ppm and also possess the excellent selectivity and stability. More impor-tantly, the ab initio molecular dynamics simulations was employed to elucidate the H2S gas adsorptionmechanisms of sensor based on MoO3nanobelts by calculating three-dimensional dynamically changingimages of electronic local functions of H2S-MoO3interface, firstly and directly predicting the interfacingaction between H2S and MoO3. It unambiguously suggests the capability of self-assembly gridding -MoO3nanobelts acting as a high toxic H2S gas sensor for environmental monitoring and safety forecastof poisonous gas in agricultural, industrial and medical fields, and the scientific significance in sight intothe gas mechanisms of gas sensors alike.