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.

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.