The mechanism of CO2 chemisorption on zigzag carbon active sites: A computational chemistry study
作者： Ljubisa R. Radovic
DOI: 10.1016/J.CARBON.2004.11.011
关键词: Electron configuration 、 Chemisorption 、 Computational chemistry 、 Adsorption 、 Dissociation (chemistry) 、 Density functional theory 、 Zigzag 、 Basis set 、 Chemistry 、 Desorption
摘要: Abstract A computational chemistry study was carried out to evaluate the various options for CO 2 adsorption on one or two adjacent zigzag sites in a graphene layer. Density functional theory used with 6-31G(d) basis set, as implemented Gaussian software package conjunction GaussView and Chem3D. Various electronic environments of four-ring model, without surface oxygen special emphasis carbene-like structures, were analyzed. The resulting optimized geometries quite sensitive such configurations. In agreement long-standing experimental evidence, dissociative found be particularly favorable; furthermore, dissociation favored isolated sites. It is recommended that pathway, rather than dual-site C—CO complex formation, deserves dominant attention further theoretical studies adsorption, reaction desorption processes during gasification carbons.
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