Electronic Structures and Adsorption of Li-Doped Graphenes for COSupported by the National Natural Science Foundation of China under Grant Nos 51372282, 51072024 and 51132002, and the National College Students' Innovative and Entrepreneurial Training Program of Beijing Institute of Technology under Grant No 201410007050

• Published in: Chinese physics letters 2015-03, Vol.32 (3)
• Main Authors: Liu, Xiao-Juan, Cao, Wen-Qiang, Huang, Zi-Han, Yuan, Jie, Fang, Xiao-Yong, Cao, Mao-Sheng
• Format: Article
• Language: English
• ISSN: 0256-307X; 1741-3540
• DOI: 10.1088/0256-307X/32/3/036802

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 −3.3eV to −3.5eV, meanwhile Q is up to 0.13e, 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.