Water Molecules on the Epoxide Groups of Graphene Oxide Surfaces

[摘要] The dispersion interaction between a water molecule and an epoxide group on graphene oxides (GOs) was estimated both experimentally and theoretically. We performed a deconvolution analysis of CO and OH bands using attenuated‐total reflection infrared absorption (ATR‐IR) spectroscopy. The CO mode at approximately 1737 cm−1, the bending δ(OH2) band at approximately 1639 cm−1, and the δ(‐COH) band at approximately 1410 cm−1 were clearly observed for the graphene oxides (GOs), whereas a weak CC band at approximately 1599 cm−1 was found for the reduced graphene oxides (rGOs). The broad OH bands showed different profiles for GOs and rGOs. Density functional theory (DFT) calculations of gas molecules suggest that the water (H2O) molecule on the epoxide surface of GOs should be the most favorable. A comparison of the deconvolution analysis of the OH band suggests more substantial binding of the water molecule on the oxygen atom on GOs.

[学科分类] 化学（综合）

[关键词] Infrared spectroscopy;Graphene oxides;Reduced graphene oxides;Density functional theory;Dispersion interaction