Table 2.

Summary of the adsorption energy, charge transfer, and method utilized for the calculating the NO₂ adsorption on the various metal-doped

Metal	Supercell Size (lattice parameter in Å)	Method	$E_{\text{ads}}$ (eV)	Charge transfer (e)	References
Fe	4 × 4 (3.18) $E_{\text{a}}=E_{\text{free}\text{molecule}}+E_{\text{free}\text{sheet}}-E_{\text{adsorbed}\text{sheet}}$	PBE*	1.92	− 0.66	[296]
Co			1.45	− 0.61
Ni			0.84	− 0.42
Cu			1.02	− 0.64
Ag			0.54	0.60
Au			0.65	− 0.54
Rh			1.13	− 0.31
Pd			0.29	− 0.34
Pt			0.37	− 0.34
Ir			1.49	− 0.39
MoS2	4 × 4 (3.17) $E_{\text{a}}=E_{{\text{MoS}}_2+\text{molecule}}-\left(E_{{\text{MoS}}_2}+E_{\text{molecule}}\right)$	PBE	− 0.07	− 0.02	[297]
Al			− 3.02	− 0.50
Si			− 2.58	− 0.52
P			− 2.134	− 0.48
V	4 × 4 (3.17) $E_{\text{a}}=E_{\text{free}\text{molecule}}+E_{\text{free}\text{sheet}}-E_{\text{adsorbed}\text{sheet}}$	PBE	2.59	− 0.66	[298]
Nb			3.88	− 0.69
Ta			3.64	− 0.72
Ag	4 × 4 (3.18) $E_{\text{a}}=E_{{\text{MoS}}_2+\text{molecule}}-\left(E_{{\text{MoS}}_2}+E_{\text{molecule}}\right)$	PBE	− 2.83	− 0.61	[299]
Cu	5 × 5 (3.18) $E_{\text{a}}=E_{\text{free}\text{molecule}}+E_{\text{free}\text{sheet}}-E_{\text{adsorbed}\text{sheet}}$	PBE	1.66	0.64	[25]

^*Perdew–Bruke–Ernzerh (PBE); The negative value means charge transfers from MoS₂ to gas molecules; the doping site is at S vacancies for all the reports