Abstract
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.
| Original language | English |
|---|---|
| Article number | 064704 |
| Journal | Journal of Chemical Physics |
| Volume | 131 |
| Issue number | 6 |
| DOIs | |
| State | Published - 2009 |
Bibliographical note
Funding Information:One of the authors (G.S.H.) greatly acknowledges the Welch Foundation for financial support. Another author (M.C.K.) acknowledges SBS Foundation of Seoul for financial support for his sabbatical leave. All our calculations were performed using supercomputers in Texas Advanced Computing Center at the University of Texas at Austin.