Activities per year
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.
|Number of pages||9|
|Publication status||Published - Jul 2010|
|Event||8th International Symposium on High Temperature Air Combustion and Gasification - Poznan, Poland|
Duration: 05 Jul 2010 → 07 Jul 2010
|Conference||8th International Symposium on High Temperature Air Combustion and Gasification|
|Period||05/07/2010 → 07/07/2010|
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- 1 Participation in conference
Xiaolei Zhang (Speaker)05 Jul 2010 → 07 Jul 2010
Activity: Participating in or organising an event types › Participation in conference