Theoretical investigation of the interaction between acrolein (C3H4O) molecule and novel TiAl3-doped MoS2 nanosheets.

In the present study, the capability of Al, Si, P doped and novel TiAl3 decorated MoS2 nanosheet for sensing and adsorption of the acrolein molecule has been scrutinized through the periodic density functional theory. The changes in the energy gap after trapping acrolein molecule can be regarded as a positive factor for analyzing the electrical response of the sensor material. The adsorption energies on the doped MoS2 nanosheets are higher than those on the pure nanosheets, indicating the principal influence of doping on the adsorption efficiency of substrate. Among the Al, Si and P doped MoS2 systems, the highest value of adsorption energy (-0.92 eV) was observed for the Si-doped nanosheet. Also, the TiAl3 decorated MoS2 nanosheet exhibits a very strong adsorption effect on the acrolein molecule with considerable energy of -3.76 eV. The charge density differences for the interaction of acrolein with doped MoS2 substrates were analyzed to search for the changes occurred at the adsorption region. Based on the obtained results, we can propose the TiAl3 decorated MoS2 substrates as potential sensors of acrolein molecules. [ABSTRACT FROM AUTHOR]