Steam reforming of glycerol for syngas generation under cold plasma conditions: A DFT study

Abstract

ABSTRACTDensity functional theory (DFT) has been used to investigate the reaction pathways with steam reforming of glycerol under cold plasma conditions. Total energies, energy barriers, and reaction enthalpies at 298.15 K have been calculated at the GGA/PW91/DNP level. The calculation shows that, with the presence of steam, the energy barrier of glycerol conversion is reduced and the conversion from glycerol to H2 and CO is promoted under cold plasma conditions. The formation of syngas was through a multi-step pathway via the conversion of OHCH2CHOH, CH2OH, CH2O, HCO,·and CH3, while the recombination of H generated extra H2. The synthesis of hydrocarbons are from the recombination of·CH3,·CH2, and·CH, which could be primarily generated through glycerol dissociation. The structure of glycerol anion was also studied in this work, and it was less stable than the neutral molecule. The route for the formation of OHCH2CHOH·and CH2OH·from glycerol anion is thermodynamically favorable.