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.

引用

页数：4

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