Enhanced adsorption of acidic gases (CO2, NO2 and SO2) on light metal decorated graphene oxide

Abstract

The adsorption of several acidic gases (CO₂, NO₂ and SO₂) on light metal (Li, Al) decorated graphene oxide (GO) is theoretically studied, based on the first-principles calculations. Configuration relaxation, binding energy and charge transfer are carried out to discuss the acidic gas adsorption ability of light metal decorated GO. It is found out that Li, Al could be anchored stably by hydroxyl and epoxy groups on GO, and then a strong adsorption of CO₂, NO₂ and SO₂ will occur above these light metals. In contrast to Ti, Li decorated GO exhibits a comparable adsorption ability of acidic gases, but a much smaller interaction with O₂ about 2.85–3.98 eV lower in binding energy; and Al decorated GO displays much higher binding energy of all acidic gases with an enhancement of about 0.59–2.29 eV. The results of enhanced acidic gas adsorption ability and a reduced interference by O₂ imply that Li, Al decorated GO may be useful and promising for collection and filtration of exhaust gases.