ReaxFF reactive molecular dynamic and density functional theory study on supercritical water gasification of waste hydrofluorocarbons to fuels

Abstract

Hydrofluorocarbon (HFC) working fluid with high global warming potential are step out of the stage of history due to the intensifying global greenhouse effect. Supercritical water gasification (SCWG), an effective and clean waste disposal method, may have better potential for the conversion of waste HFCs working fluid. ReaxFF reactive molecular dynamic and density functional theory method are used in this work to investigate the SCWG mechanism of HFC-245fa. The results indicate that the main products of HFC-245fa SCWG are high value-added chemicals and fuels such as CO, CO2, H2, and HF. During the gasification process, almost 100 % of the F atoms in HFC-245fa have the potential to become HF, which means that the SCWG method has a strong defluorination effect. The generation of H2 molecules is promoted and the formation of CO molecule is inhibited in the presence of H2O molecules. More importantly, hydrogen bonds are formed between HFC-245fa and H2O molecules, which results in the dissociation of HFC-245fa is improved by the SCWG environment. This work provides an available and environmentally friendly route for the efficient conversion of waste HFCs to fuels.