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Table 1 Results for gas molecules on monolayer MoS ₂ calculated by LDA functional

From: Adsorption of gas molecules on monolayer MoS₂ and effect of applied electric field

Gas	H site			T_M site			T_S site			B site
Gas	h	E _a	ΔQ	h	E _a	ΔQ	h	E _a	ΔQ	h	E _a	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 (E_a, in meV), and charge transfer from MoS₂ to the molecule (ΔQ, in e). Negative ΔQ means charge transfer from the molecule to MoS₂.

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