Article Title

A molecular understanding of the gas-phase reduction and doping of graphene oxide

Authors

Shenglong Xu, National Laboratory of Microstructures, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093, China School of Physics, Nanjing University, Nanjing 210093, China Department of Physics, Ohio State University, Columbus, Ohio 43210, USA
Jiawei Dong, School of Physics, Nanjing University, Nanjing 210093, China
Lijia Pan, National Laboratory of Microstructures, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093, China
Xifeng Que, School of Physics, Nanjing University, Nanjing 210093, China
Youdou Zheng, National Laboratory of Microstructures, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093, China
Yi Shi, National Laboratory of Microstructures, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093, China
Xinran Wang, National Laboratory of Microstructures, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093, China

Keywords

Graphene, doping, reduction, molecular dynamics

Abstract

ABSTRACT Chemical reduction of graphene oxide represents an important route towards large-scale production of graphene sheets for many applications. Thus far, gas-phase reactions have been demonstrated to efficiently reduce graphene oxide, but a molecular understanding of the reaction processes is largely lacking. Here, using molecular dynamics simulations, we compare the reduction of graphene oxide in different environments. We find that NH3 affords more efficient reduction of hydroxyl and epoxide groups than H2 and vacuum annealing partly due to lower energy barriers. Various reduction paths of oxygen groups in NH3 and H2 are quantitatively identified. Furthermore, we show that with the combination of vacancies and oxygen groups, pyridinic- or pyrrolic-like nitrogen can readily be incorporated into graphene. All of these nitrogen configurations lead to n-doping of the graphene. Our results are consistent with many previous experiments and provide insights towards doping engineering of graphene.

Graphical Abstract

DOI

https://doi.org/10.1007/s12274-012-0216-3

Publisher

Tsinghua University Press

Recommended Citation

Shenglong Xu,Jiawei Dong,Lijia Pan,Xifeng Que,Youdou Zheng,Yi Shi,Xinran Wang, A molecular understanding of the gas-phase reduction and doping of graphene oxide. NanoRes.2012, 5(5): 361–368