Table 5 Summarizes the sensitivity of the three configurations to the target gas molecule.

From: A DFT study of superior adsorbate–surface bonding at Pt-WSe2 vertically aligned heterostructures upon NO2, SO2, CO2, and H2 interactions

System

Gases

Eg(Sys,Gas) (eV)

Sensitivity (%)

TBH-WSe2

H2

0.7508

82.6

NO2

0.7491

75.3

CO2

0.7494

76.2

SO2

0.7453

62.7

TBM-WSe2

H2

1.2682

84.2

NO2

1.1801

66.5

CO2

0.6466

75.5

SO2

0.6645

65.5

TV-WSe2

H2

0.0954

92.1

NO2

0.7512

82.4

CO2

0.7518

84.5

SO2

0.7468

67.6

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