Identifying the trend of reactivity for sp2 materials: An electron delocalization model from first principles calculations

Ziyun Wang; Bo Yang; Yulong Wang; Yifang Zhao; X. M. Cao; P. Hu

doi:10.1039/c3cp51375k

Identifying the trend of reactivity for sp² materials: An electron delocalization model from first principles calculations

Ziyun Wang, Bo Yang, Yulong Wang, Yifang Zhao, X. M. Cao^*, P. Hu

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

The reactivity of sp² carbon materials is studied using the adsorption and dissociation of O₂ 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 sp² carbon materials.

Original language	English
Pages (from-to)	9498-9502
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	15
Issue number	24
DOIs	https://doi.org/10.1039/c3cp51375k
Publication status	Published - 28 Jun 2013

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abstract = "The reactivity of sp2 carbon materials is studied using the adsorption and dissociation of O2 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 Br{\o}nsted-Evans- Polanyi relationships are identified and an electron delocalization model is suggested to understand the general trend of reactivity for sp2 carbon materials.",

author = "Ziyun Wang and Bo Yang and Yulong Wang and Yifang Zhao and Cao, {X. M.} and P. Hu",

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T2 - An electron delocalization model from first principles calculations

AU - Wang, Ziyun

AU - Yang, Bo

AU - Wang, Yulong

AU - Zhao, Yifang

AU - Cao, X. M.

AU - Hu, P.

PY - 2013/6/28

Y1 - 2013/6/28

N2 - The reactivity of sp2 carbon materials is studied using the adsorption and dissociation of O2 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 sp2 carbon materials.

AB - The reactivity of sp2 carbon materials is studied using the adsorption and dissociation of O2 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 sp2 carbon materials.

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U2 - 10.1039/c3cp51375k

DO - 10.1039/c3cp51375k

M3 - Article

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 24

ER -

Identifying the trend of reactivity for sp² materials: An electron delocalization model from first principles calculations

Abstract

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