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Phosgene sensing capability of pristine and Si embedded into the S vacancy of MoS2 sheet is demonstrated using density functional theory (DFT) calculations. Phosgene is more strongly adsorbed on the Si-doped MoS2 as compared to pristine MoS2. The transport calculations show Si-doped MoS2 is more sensitive to the phosgene gas molecule than the undoped version. It is revealed that the sensitivity of MoS2-based gas sensor towards phosgene gas molecule can be effectively improved by introducing Si dopant. [ABSTRACT FROM AUTHOR]

To prevent harmful and poisonous CO gas molecules, catalysts are needed for converting them into benign substances. Density functional theory (DFT) calculations have been used to study the adsorption of CO and CO2 gas molecules on the surface of MoS2 monolayer with Mo atom embedded at S-vacancy site (MoS). The strong interaction between Mo metal with pristine MoS2 sheet suggests its strong binding nature. Doping Mo into MoS2 sheet enhances CO and CO2 adsorption strength. The sensing response of MoS-doped MoS2 system to CO and CO2 gas molecules is obtained in the single electron transistor (SET) environment by varying bias voltage. Doping reduces charging energy of the device which results in fast switching of the device from OFF to ON state. [ABSTRACT FROM AUTHOR]

To prevent harmful and poisonous CO gas molecules, catalysts are needed for converting them into benign substances. Density functional theory (DFT) calculations have been used to investigate CO oxidation on the surface of MoS2 monolayer with Mo atom embedded at S-vacancy site (anti-site defect). The stronger interaction between Mo metal with O2 molecule as compared with CO molecule suggests high catalytic activity. The complete oxidation of CO is studied in a two-step procedure using Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms with a low overall energy barrier of 0.35 eV. Creation of anti-site defect makes the surface of MoS2 nanosheet catalytically active for the CO oxidation to take place. [ABSTRACT FROM AUTHOR]