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

Tooba Afshari,Mohsen Mohsennia

doi:10.1515/mgmc-2019-0012

Abstract

Abstract 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.

Highlights

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First-principles density functional theory (DFT) calculations have been performed on the electronic structure of transition metals (TM)-doped Zn12O12 (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) to evaluate the effect of metal dopants on the geometric structure and electronic structure of Zn12O12 to explore behavior of pristine and TM-doped Zn12O12 in the presence of ethylene oxide (EO) molecules
On the basis of the calculated results of EO/TM-doped Zn12O12 adsorbed complexes, we theoretically predicted that Cr- and V-doped Zn12O12 are suitable candidates for design and fabrication of sensing devices for detection of EO gas molecules, even in low concentration

Summary

Introduction

Mohsennia: Transition metals doped ZnO nanocluster for ethylene oxide detection: A DFT study. First-principles density functional theory (DFT) calculations have been performed on the electronic structure of TM-doped Zn12O12 (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) to evaluate the effect of metal dopants on the geometric structure and electronic structure of Zn12O12 to explore behavior of pristine and TM-doped Zn12O12 in the presence of EO molecules. On the basis of the calculated results of EO/TM-doped Zn12O12 adsorbed complexes, we theoretically predicted that Cr- and V-doped Zn12O12 are suitable candidates for design and fabrication of sensing devices for detection of EO gas molecules, even in low concentration. The charge transfer between EO molecule and the adsorbents (i.e., pristine and TM-doped Zn12O12) was calculated by Mulliken charge analysis from the difference of charge concentration on EO before and after the adsorption. Where Eg1 and Eg2 are Eg values before and after adsorption of EO molecules

Computational studies

EO adsorption on the TM-doped Zn12O12

Conclusion