Stability of graphene oxide phases from first-principles calculations

被引：124
作者：
Wang, Lu [1 ,2 ]
Sun, Y. Y. [1 ]
Lee, Kyuho [1 ]
West, D. [1 ]
Chen, Z. F. [3 ]
Zhao, J. J. [2 ]
Zhang, S. B. [1 ]
机构：
[1] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA
[2] Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China
[3] Univ Puerto Rico, Inst Funct Nanomat, Dept Chem, San Juan, PR 00931 USA
来源：
PHYSICAL REVIEW B | 2010年 / 82卷 / 16期
关键词：
GRAPHITE OXIDE; NANOSHEETS; REDUCTION;
D O I：
10.1103/PhysRevB.82.161406
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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 sp(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.
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页数：4
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