A rapid and noninvasive way to monitor
the spread of COVID-19 is
the detection of SARS-CoV-2 biomarkers from exhaled breath. Heptanal
was identified as a key biomarker which was significantly elevated
in the breath of SARS-CoV-2 patients. In this study, the adsorption
behaviors of heptanal on pristine and transition metal (Pd, Pt, and
Ag) doped graphene were studied based on density functional theory.
The results indicated that heptanal was weakly adsorbed on pristine
graphene with an adsorption energy of −0.015 eV while it was
strongly adsorbed on Pd-, Pt-, and Ag-doped graphene with adsorption
energies of −0.404, – 0.356, and −0.755 eV, respectively.
Also, the electronic properties of Pd-, Pt-, and Ag-doped graphene
changed more dramatically after heptanal adsorption than pristine
graphene. The recovery times were estimated to be 6.13 × 10
–6
, 9.57 × 10
–7
, and 4.83 s for
Pd-, Pt-, and Ag-doped graphene, respectively, showing that Pd-, Pt-,
and Ag-doped graphene are suitable as reversible sensors. Our results
conclude that Pd-, Pt-, and Ag-doped graphene are potential candidates
as gas sensors for heptanal detection, and Ag-doped graphene is the
most promising one.