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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 language | English |
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| 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
| Conference | 8th International Symposium on High Temperature Air Combustion and Gasification |
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| Country/Territory | Poland |
| City | Poznan |
| Period | 05/07/2010 → 07/07/2010 |
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Dive into the research topics of 'Density Functional Study on Reaction Activity of Steam Decomposition Products Adsorbed on Carbonaceous Surface'. Together they form a unique fingerprint.Activities
- 1 Participation in conference
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8th International Symposium on High Temperature Air Combustion and Gasification
Xiaolei Zhang (Speaker)
05 Jul 2010 → 07 Jul 2010Activity: Participating in or organising an event types › Participation in conference