Termoquímica y cinética de las reacciones de transferencia de oxígeno sobre la superficie de grafeno: comparación de interacciones entre NO, O2, H2O y CO2 y sitios activos de tipo carbeno = Thermochemistry and kinetics of oxygen transfer reactions on the graphene surface: A comparison of interactions between NO, O2, H2O and CO2 and carbene-like active sites.
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Date
2015
Authors
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Publisher
Universidad de Concepción
Abstract
Because of the wide-ranging applicability of solid carbon in the energy and materials industry as well as their similarities, we have analyzed its oxygen-transfer reactions in great detail using quantum chemistry procedures. We compared their mechanistic similarities and differences by obtaining thermochemical and kinetic information using the density functional theory (DFT) as implemented in the Gaussian 03 software package.
Description
Tesis presentada para optar al grado de Doctor/a en Ciencias de la Ingeniería con mención en Ingeniería Química.
Keywords
Cinética Química, Química Cuántica