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.

Conference

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

Fingerprint

Steam
Thermodynamic properties
Decomposition
Adsorption
Physisorption
Chemisorption
Gasification
Density functional theory
Biomass
Pyrolysis
Carbon
Molecules
Water

Keywords

  • reaction activity
  • gasification
  • steam decomposition

Cite this

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.
Zhang, Xiaolei ; Yang, Weihong ; Blasiak, Wlodzimierz. / 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.
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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.",
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, 5/07/10 - 7/07/10, .

Density functional study on reaction activity of steam decomposition products adsorbed on carbonaceous surface. / Zhang, Xiaolei; Yang, Weihong; Blasiak, Wlodzimierz.

2010. Paper presented at 8th International Symposium on High Temperature Air Combustion and Gasification, Poznan, Poland.

Research output: Contribution to conferencePaper

TY - CONF

T1 - Density functional study on reaction activity of steam decomposition products adsorbed on carbonaceous surface

AU - Zhang, Xiaolei

AU - Yang, Weihong

AU - Blasiak, Wlodzimierz

PY - 2010/7/7

Y1 - 2010/7/7

N2 - 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.

AB - 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.

KW - reaction activity

KW - gasification

KW - steam decomposition

M3 - Paper

ER -

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