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ABSTRACT
Density 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.
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Funding
This work is financially supported by National Natural Science Foundation of China with grant Nos. 21206074 and 61304137, Natural Science Foundation of Jiangsu Province with grant No. BK2012406, China Postdoctoral Science Foundation Funded Project with grant No. 2014M561649, Research Fund for the Doctoral Program of Higher Education of China with grant No. 20123219120033, the Fundamental Research Funds for the Central Universities with grant Nos. 30920130111012 and 30920140112004, and Zijin Intelligent Program of Nanjing University of Science and Technology with grant No. 2013-ZJ-0103.