Π-Bond maximization of graphene in hydrogen addition reactions

Xingfa Gao, Yuliang Zhao, Bo Liu, Hongjun Xiang, Shengbai B. Zhang

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

Thermodynamic stability of graphene hydrides increases in an approximately linear way with the numbers of π-bonds they contain. Thus, π-bond maximization is the primary driving force for hydrogen addition reactions of graphene. The previously reported thermal preference of sp 2/sp 3-phase separation of graphene hydrides is a straightforward effect of π-bond maximization. Although not well applicable to hydroxylation and epoxidation, the π-bond maximization principle also holds approximately for the fluorination reactions of graphene. The findings can be used to help locate the lowest-energy structures for graphene hydrides and to estimate the hydrogenation energy without first-principles calculations.

Original languageEnglish (US)
Pages (from-to)1171-1176
Number of pages6
JournalNanoscale
Volume4
Issue number4
DOIs
StatePublished - Feb 21 2012

ASJC Scopus subject areas

  • Materials Science(all)

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