Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3197007
Keywords
adsorption; density functional theory; graphene; nitrogen compounds; reaction kinetics theory; reduction (chemical); surface chemistry
Funding
- Welch Foundation
- SBS Foundation
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Mechanisms for epoxide reduction with hydrazine on a single-layer graphene sheet are examined using quantum mechanical calculations within the framework of gradient-corrected spin-polarized density-functional theory. We find that the reduction reaction is mainly governed by epoxide ring opening which is initiated by H transfer from hydrazine or its derivatives. In addition, our calculations suggest that the epoxide reduction by hydrazine may predominantly follow a direct Eley-Rideal mechanism rather than a Langmuir-Hinshelwood mechanism. We also discuss the generation of various hydrazine derivatives during the reduction of graphene oxide with hydrazine and their potential contribution to lowering the barrier height of epoxide ring opening.
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