Distinct molecule adsorption behaviors on warped nanographene C80H30: A theoretical study

作者：Dai, Yafei; Li, Zhenyu; Yang, Jinlong^*

来源：Carbon, 2016, 100: 428-434.

DOI：10.1016/j.carbon.2016.01.039

• AROMATIC SADDLES
• GRAPHENE

Adsorption of small molecules, such as O-2, H-2, CO, NO, NH3, HCHO, and SO2, on a recently synthesized warped nanographene C80H30 is investigated in the framework of density functional theory (DFT). Except for O-2, all these molecules are physically adsorbed on C80H30, typically with very small adsorption energies. However, SO2 adsorption has a relatively large adsorption energy accompanied with a notable charge transfer between adsorbate and substrate. This result makes C80H30 a potential SO2 chemical sensor. O-2 can be chemically adsorbed on the surface of C80H30. At most six O-2 molecules can be adsorbed before saturation. O-2 molecule will dissociate automatically on the surface of C80H30 when the adsorption concentration is high enough and C80H30 will be unzipped accompanied by O-2 dissociation. Therefore, C80H30 can be used in oxygen involved reactions as a reducing agent or a sacrificial agent to remove oxygen. Furthermore, the HOMO-LUMO gap of C80H30 can be tuned easily in a wide range via controlling the concentration and the position of O-2 adsorption, which demonstrate the possibility of using C80H30 in optoelectronics. Our results thus indicate that C80H30 is a versatile nano-carbon material due to its distinct molecule adsorption behaviors.

• 出版日期2016-4
• 单位中国科学技术大学; 南京师范大学