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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]

Density functional theory (DFT) calculations were completed to explore the adsorption of volatile organic compounds including 2-propenal, acetic acid, and acetone molecules on the Au cluster– and Pt cluster–functionalized BC3 substrates. Our formation energy calculations revealed the thermodynamic stability of the constructed Au cluster and Pt cluster modified BC3 systems. Au and Pt functionalization approach was utilized in this work to amend the adsorption capability of volatile organic molecules on the BC3 surface. Our results exhibited the strong chemical adsorption of 2-propenal, acetic acid, and acetone molecules on the active Pt and Au sites. In all three volatile organic compounds studied, O atoms as reactive sites showed their great tendency to react with the Au and Pt modified surface. The band structure, density of states (DOS), and molecular orbitals were discussed to evaluate the effects of the adsorption of VOC gas molecules on the electronic properties of modified BC3 nanosheets. Thus, Au– and Pt cluster–functionalized BC3 nanosheets can serve as effective nanosensors for detection of volatile organic compounds. [ABSTRACT FROM AUTHOR]