Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations
Data(s) |
2013
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Resumo |
<p>The reactivity of sp<sup>2</sup> carbon materials is studied using the adsorption and dissociation of O<sub>2</sub> on graphene and graphene oxide as model systems. The reactions on the basal plane, zigzag and armchair edges of graphene and graphene oxide with different oxygen-containing groups are calculated using first principles calculations. Two Brønsted-Evans- Polanyi relationships are identified and an electron delocalization model is suggested to understand the general trend of reactivity for sp<sup>2</sup> carbon materials.</p> |
Identificador |
http://dx.doi.org/10.1039/c3cp51375k http://www.scopus.com/inward/record.url?scp=84878675796&partnerID=8YFLogxK |
Idioma(s) |
eng |
Direitos |
info:eu-repo/semantics/restrictedAccess |
Fonte |
Wang , Z , Yang , B , Wang , Y , Zhao , Y , Cao , X -M & Hu , P 2013 , ' Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations ' Physical Chemistry Chemical Physics , vol 15 , no. 24 , pp. 9498-9502 . DOI: 10.1039/c3cp51375k |
Palavras-Chave | #DENSITY-FUNCTIONAL THEORY #OXIDATIVE DEHYDROGENATION #GRAPHITE OXIDE #GRAPHENE #CARBON #OXYGEN #REDUCTION #ACTIVATION #NANOTUBES #CATALYST #/dk/atira/pure/subjectarea/asjc/1600/1606 #Physical and Theoretical Chemistry #/dk/atira/pure/subjectarea/asjc/3100 #Physics and Astronomy(all) |
Tipo |
article |