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Updated: May 26, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Π-Bond maximization of graphene in hydrogen addition reactions
Xingfa Gao1, Yuliang Zhao, Bo Liu
1Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China. gaox@ihep.ac.cn
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.
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