Electronic Structures and Adsorption of Li-Doped Graphenes for CO
LIU Xiao-Juan1, CAO Wen-Qiang2,3, HUANG Zi-Han1, YUAN Jie3, FANG Xiao-Yong1, CAO Mao-Sheng1**
1School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081 2School of Life and Environmental Sciences, Minzu University of China, Beijing 100081 3Department of Physics, School of Sciences, Minzu University of China, Beijing 100081
Abstract：We research the adsorption geometries and electronic structures of pristine graphene (p?GR) and Li?doped graphene (Li-GR) before and after CO adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from -3.3 eV to -3.5 eV, meanwhile Q is up to 0.13 e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorption. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.
2015, Vol. 32 
