Effect of nitrogen doping of graphene oxide on hydrogen and hydroxyl adsorption

被引：0
|
作者：
Byeong June Min
Hae Kyung Jeong
机构：
[1] Institute of Basic Science,Department of Physics, Center for Bio
[2] Daegu University,Nanomaterials
来源：
Journal of the Korean Physical Society | 2014年 / 64卷
关键词：
Ab-initio calculation; Graphene oxide; Adsorption; 31.15.Ar; 61.48.+c; 73.22.-f;
D O I：
暂无
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学科分类号：
摘要：
We investigate how nitrogen-doping affects the hydrogen (H) and the hydroxyl (OH) adsorption on graphene oxide (GO) and on nitrogen-doped GO (NGO) via pseudopotential plane wave density functional calculations within the local spin density approximation. We find that the nitrogendoping brings about drastic changes in the hydrogen and the hydroxyl adsorption energetics, but its effects depend sensitively on the nitrogen configuration in NGO. The H and the OH adsorption energies are comparable only for pyrrolic NGO. In GO and quarternary NGO, the H adsorption energy is greater than the OH adsorption energy while the trend is reversed in pyridinic NGO. Also, the OH adsorption process is less affected by nitrogen-doping than the H adsorption is.
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页码：1303 / 1307
页数：4
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