Density functional study on reaction activity of steam decomposition products adsorbed on carbonaceous surface

Xiaolei Zhang, Weihong Yang, Wlodzimierz Blasiak

Research output: Contribution to conferencePaper

Abstract

A systematic theoretical study on the adsorption of steam and its thermal decomposition products on carbon both zigzag and armchair surface was performed to provide molecular-level understanding of the reaction activity of all these reactants in biomass steam gasification process. All the calculations were carried out using density functional theory (DFT) at the B3LYP/6-31+g(d,p) level. The structures of carbonaceous surfaces, all reactants and surface complexes were optimized and characterized. Based on the value of adsorption heat been obtained from the calculation, the activity of all reactants can be ordered as: O > O2 >H2 >H >OH >H2O for both zigzag and armchair surface, and the adsorption style is physisorption to water molecule and chemisorption to the other dissociated components.
Original languageEnglish
Publication statusPublished - 7 Jul 2010
Event8th International Symposium on High Temperature Air Combustion and Gasification - Poznan, Poland
Duration: 5 Jul 20107 Jul 2010

Conference

Conference8th International Symposium on High Temperature Air Combustion and Gasification
CountryPoland
CityPoznan
Period5/07/107/07/10

Keywords

  • reaction activity
  • gasification
  • steam decomposition

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    Zhang, X., Yang, W., & Blasiak, W. (2010). Density functional study on reaction activity of steam decomposition products adsorbed on carbonaceous surface. Paper presented at 8th International Symposium on High Temperature Air Combustion and Gasification, Poznan, Poland.