Olympicene C
19
H
12
, an organic semiconductor,
is investigated as an adsorption material for toxic industrial gas
molecules such as CH
4
, CO
2
, and CO. A deep insight
of complexation of CH
4
, CO
2
, and CO with olympicene
(analyte@OLY) was obtained by interaction energy, symmetry-adopted
perturbation theory (SAPT2+), quantum theory of atoms in molecules
(QTAIM), density of states (DOS), noncovalent interaction (NCI), and
frontier molecular orbital and natural bond orbital analysis. Domain-based
local pair natural orbital coupled cluster theory single-point energy
calculations were performed using the cc-pVTZ basis set in combination
with corresponding auxiliary cc-pVTZ/JK and cc-pVTZ/C basis sets.
For all property calculations of doped olympicene complexes, the ωB97M-V
functional was employed. The stability trend for interaction energies
is CO
2
@OLY > CH
4
@OLY > CO@OLY. QTAIM and
NCI
analysis confirmed the presence of NCIs, where the dispersion factor
(in CH
4
@OLY) has the highest contribution, as revealed
from SAPT2+. The chemical sensitivity of the system was evidenced
by the origination of new energy states in DOS spectra. The recovery
time for the analyte@OLY complex was calculated at 300 K, and an excellent
recovery response was observed. All results evidently indicated weak
interactions of the olympicene surface with CH
4
, CO
2
, and CO.