Table 2

Results for gas molecules on monolayer MoS2 calculated by PW91 and PBE functionals
Gas Site LDA GGA-PW91 GGA-PBE
h Ea h Ea h Ea
H2 TM 2.61 -82 3.21 -4 3.07 6
O2 TM 2.71 -116 3.32 -11 3.40 -4
H2O H 2.59 -234 3.17 -37 3.14 -21
NH3 H 2.46 -250 2.99 -44 2.91 -24
NO B 2.83 -211 3.47 -14 3.25 -33
NO2 H 2.65 -276 3.33 -43 3.30 -15
CO H 2.95 -128 3.61 -13 3.62 3

Equilibrium height between the center of mass of the molecule and the top S-layer of the MoS2 sheet (h, in Å) and adsorption energy (Ea, in meV). Positive Ea indicates endothermic adsorption. The LDA-calculated results are also listed for reference.

Yue et al.

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

Open Data