title: Theoretical Study of Sodium Effect on the Gasification of Carbonaceous Materials with Carbon Dioxide.
abstract: The effect of sodium on the thermodynamics and kinetics of carbon gasification with carbon dioxide was studied by using quantum chemistry methods. Specifically, in the density functional context, two exchange-correlation functionals were used: B3LYP and M06. Some results obtained by these exchange-correlation functionals were contrasted with those obtained by the CCSD(T) method. It was found that density functional theory gives similar conclusions with respect to the coupled-cluster method. As one important conclusion we can mention that the thermodynamics of carbon monoxide desorption is not favored by the sodium presence. However, the presence of this metal induces: (a) an easier formation of one semiquinone group, (b) the dissociation of carbon dioxide, and
authors.affiliation: Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA ; Calle 70 No. 52-21, Medellín, Colombia.
authors.forename: Lucas A
authors.initials: LA
authors.lastname: Calderón
authors.affiliation: Universidad Autónoma Metropolitana-Iztapalapa . Departamento de Química. San Rafael Atlixco 186, Col. Vicentina. D.F. C.P. 09340, México.
authors.forename: Jorge
authors.initials: J
authors.lastname: Garza
authors.affiliation: Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA ; Calle 70 No. 52-21, Medellín, Colombia.
authors.forename: Juan F
authors.initials: JF
authors.lastname: Espinal