Intriguing Two-Dimensional Transition Metal Oxide for Tracing Hazardous Organic Mercury

As a highly toxic metal, mercury based pollution is a very serious issue concerning both environment and social security as it is harmful to human health and the environment, and it has become a global concern due to its high volatility, and bioaccumulation. The evolution of very sensitive, low-power consumption, sturdy and reusable sensing devices that can operate at room temperature is an important solution for environmental safety detection. HfO2 is a recently predicted two-dimensional (2D) material that has attracted considerable attention due to its unique properties. The potential of HfO2 as a sensor for hazardous methyl mercury (MeMrcy) (CH3Hg) was investigated using first principles based dispersion corrected density functional calculations. The change in the electronic properties upon adsorption of MeMrcy molecules, including the band structure, DOS, charge density and work function (WF), confirmed the sensing properties of HfO2.The adsorption energy for MeMrcy molecules on HfO2 is -1.178 eV representing strong interaction. The WF is reduced by 0.63 eV after the adsorption of MeMrcy over HfO2. Short recovery time has been predicted. 2D HfO2 can be used as a sensing platform to detect and remove hazardous MeMrcy from the environment, according to the findings.