石墨烯
吸附
兴奋剂
材料科学
空位缺陷
费米能级
化学吸附
化学物理
分子
费米能量
密度泛函理论
态密度
杂质
凝聚态物理
纳米技术
计算化学
物理化学
化学
光电子学
有机化学
物理
电子
量子力学
作者
Xi Jia,Hong Zhang,Zhiming Zhang,Lijia An
标识
DOI:10.1016/j.matchemphys.2020.123114
摘要
The adsorption behavior of CO molecules on graphene has been computationally studied by using the first principles method. Results show that only weak physical adsorption is formed between CO and intrinsic or vacancy defected graphene. However, doping Mn atoms on graphene significantly increases the adsorption energy and charge density between graphene and CO. After the adsorption of CO molecules, impurity band appears in the band structure near the Fermi level of graphene and the total density of states of the adsorption system shifts, which enhances the electrical conductivity of the system. Therefore, doping Mn atoms can greatly improve the adsorption performance of CO molecules on graphene and result in strong chemisorption. Results also show that the adsorption effect of CO on Mn-doped intrinsic graphene is stronger than on Mn-doped vacancy defected graphene. Mn-doped intrinsic graphene is more suitable for making high-performance CO gas sensors.
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