小分子在五边形石墨烯上吸附行为的第一性原理研究
First-principles investigation of adsorption behaviors of small molecules on penta-graphene.
作者信息
Qin Hongbo, Feng Chuang, Luan Xinghe, Yang Daoguo
机构信息
School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, No. 1, Jinji Road, Guilin, 541004, People's Republic of China.
出版信息
Nanoscale Res Lett. 2018 Sep 3;13(1):264. doi: 10.1186/s11671-018-2687-y.
The gas-adsorption behaviors of small molecules CO, HO, HS, NH, SO, and NO on pristine penta-graphene (PG) were investigated using first-principles calculations to explore their potential for use as advanced gas-sensing materials. Results show that, except for CO, HO, HS, NH, and SO are physically adsorbed on the surface of penta-graphene with considerable adsorption energy and moderate charge transfer, while NO is prone to be chemically adsorbed on the surface of penta-graphene. Moreover, the electronic properties of PG can be effectively modified after HO, HS, NH, SO, and NO are adsorbed, and penta-graphene has potential for using in gas sensors via the charge-transfer mechanism.
采用第一性原理计算方法研究了小分子CO、HO、HS、NH、SO和NO在原始五边形石墨烯（PG）上的气体吸附行为，以探索其作为先进气体传感材料的应用潜力。结果表明，除CO外，HO、HS、NH和SO以相当大的吸附能和适度的电荷转移物理吸附在五边形石墨烯表面，而NO易于化学吸附在五边形石墨烯表面。此外，HO、HS、NH、SO和NO吸附后，PG的电子性质可得到有效改性，五边形石墨烯通过电荷转移机制具有用于气体传感器的潜力。
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