Stability of graphene oxide phases from first-principles calculations

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Stability of graphene oxide phases from first-principles calculations

Lu Wang, Y. Y. Sun, Kyuho Lee, D. West, Z. F. Chen, J. J. Zhao, and S. B. Zhang

Phys. Rev. B 82, 161406(R) – Published 8 October 2010

Abstract

We determine the energy diagram of graphene oxides (GOs) as a function of oxygen and hydrogen chemical potentials by systematic first-principles calculations. The diagram reveals that thermodynamically stable GOs can exist only in stringent growth conditions in the form of hydroxyl, epoxy, or mixed hydroxyl/epoxy phases. There is no mixed phase with $s p^{2}$ carbon because of substrate relaxation, which is unique to two-dimensional system with little coupling in the third direction such as graphene. The mixed phase observed experimentally is interpreted instead, in terms of a kinetic stability of nonequilibrium grown GOs against phase separation.

Received 17 September 2010

DOI:https://doi.org/10.1103/PhysRevB.82.161406

Authors & Affiliations

Lu Wang^1,2, Y. Y. Sun^2,*,†, Kyuho Lee², D. West², Z. F. Chen³, J. J. Zhao^1,*,‡, and S. B. Zhang^2,*,§

¹Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China
²Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
³Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, San Juan, Puerto Rico 00931, USA

^*Corresponding author.
^†suny4@rpi.edu
^‡zhaojj@dlut.edu.cn
^§zhangs9@rpi.edu

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Vol. 82, Iss. 16 — 15 October 2010

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Physical Review B

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