Table 2 Adsorption parameters of molecular O2 at different adsorption sites.

From: Effects of pore size, water content, and oxygen-containing functional groups on oxygen adsorption in bituminous coal

Adsorption site

Adsorption energy /kcal/mol

Balance distance/Å

Charge transfer/e

–OH

− 2.987

2.324

− 0.040

–C–O–C

− 2.889

3.301

− 0.016

–C=O

− 2.336

3.174

− 0.030

–COOH

− 2.098

3.093

− 0.011

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