. 2023 Sep 27;6(10):4240–4249. doi: 10.1021/acsabm.3c00460

Table 3. Adsorption Energy (E_ads) of Thymol, H₂O, Ethanol, and Coadsorbed Thymol and Ethanol on the HC and SiO₂ Surfaces.

	adsorption energy (eV)
models	HC	COOH-HC	O-HC	OH-HC	SiO₂
thymol adsorption	–0.75	–0.49	–0.45	–0.40	–0.87
H₂O adsorption	–0.14	–0.55	–0.21	–0.32	–0.67
ethanol adsorption	–0.24	–0.61	–0.24	–0.23	–0.88
thymol and ethanol coadsorption	–1.22	–1.00	–1.04	–1.24	–1.61

Table 3. Adsorption Energy (Eads) of Thymol, H2O, Ethanol, and Coadsorbed Thymol and Ethanol on the HC and SiO2 Surfaces.