Transition metals doped ZnO nanocluster for ethylene oxide detection: A DFT study

Density functional theory (DFT) studies at B3LYP/6-31G (d) (Becke, 3-parameter, Lee-Yang-Parr) level were performed to evaluate adsorption interactions between ethylene oxide (EO) molecule, and pristine and transition metals (TM) (i.e., Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped ZnO nanocluster (TM-doped Zn12O12). The adsorption energy (Ead), band gap energy (Eg), Mulliken charge transfer (QT) and molecular electrostatic potential (MEP) were calculated to examine the sensitivity of the Zn12O12 and its TM-doped forms toward EO detection. It was found that in contrast to the pristine Zn12O12, the electronic properties of TM-doped Zn12O12 were sharply sensitive to the presence of EO gas molecules. The results revealed that among the studied TM-doped Zn12O12, Cr- and V-doped Zn12O12 have great potential applicability as EO sensor, due to their highest Eg change (ΔEg) values, after the EO adsorption. Moreover, the density of state (DOS) calculations confirmed that strong electronic interaction between Cr- and V-doped Zn12O12 and EO molecules can makes them interesting empirical candidate for detection and adsorptive removal of EO gas molecules