Adopting Big Data to Accelerate Discovery of 2D TMDCs Materials via CVR Method for the Potential Application in Urban Airborne Hg0 Sensor

Abstract

Airborne Hg0 has significant negative effect on cities and urban systems. The development of effect airborne Hg0 sensor is rather important for both urban atmospheric Hg0 detection and the evaluation of Hg0 capture materials. Previous research showed MoS2 as a typical TMDCs materials had excellent performance to capture Hg0. In this study, the other 2D TMDCs materials via CVR method in big data was initially studied for the potential urban airborne Hg0 sensor application. The combinations of Pymatgen initial screening, Factsage thermochemical screening and Aflow structural screening were developed for accelerating discovery of the 2D TMDCs in big data. The results from Pymatgen showed that except elements Cd, Sc, Y, Zn, and the other elements have the potential to form TMDC. Furthermore, elements such as Co, Ni, Mo, Ru, W and Ir have the ability forming pure TMDC and Ti, Mn, Zr and Pd can only form partial TMDC. However, other elements such as Sc, V, Cr, Fe, Cu, Zn, Y, Rh and Cd have no possibility to form TMDC. Finally, TiS2, NiS2, ZrS2, MoS2, PdS2 and WS2 were found with 2D structure, which are possible to be prepared by the S-CVR method as the airborne Hg0 sensor materials.