Table 1

Results for gas molecules on monolayer MoS2 calculated by LDA functional
Gas H site TMsite TSsite B site
h Ea ΔQ h Ea ΔQ h Ea ΔQ h Ea ΔQ
H2 2.62 -70 0.004 2.61 -82 0.004 3.02 -49 0.008
O2 2.79 -106 0.034 2.71 -116 0.041 3.19 -64 0.020
H2O 2.59 -234 0.012 2.67 -222 0.016 3.13 -110 0.009
NH3 2.46 -250 -0.069 2.61 -222 -0.051 3.21 -100 -0.024
NO 2.68 -195 0.011 2.90 -185 0.011 2.88 -152 0.039 2.83 -211 0.022
NO2 2.65 -276 0.100 2.71 -249 0.119 2.62 -249 0.114
CO 2.95 -128 0.020 3.22 -124 0.006 3.28 -86 0.016 3.15 -128 0.013

Equilibrium height between the center of mass of the molecule and the top S-layer of the MoS2 sheet (h, in Å), adsorption energy (Ea, in meV), and charge transfer from MoS2 to the molecule (ΔQ, in e). Negative ΔQ means charge transfer from the molecule to MoS2.

Yue et al.

Yue et al. Nanoscale Research Letters 2013 8:425   doi:10.1186/1556-276X-8-425

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