This paper presents the results of a systematic study of the interaction between the carbon monoxide (CO) molecule and pure or Fe-doped Stone-Wales defected graphene (SW-G) using first-principles density functional theory calculations. The calculations revealed that the Fe atom could be stably doped into the SW-G to build the Fe-SW-G. Further study showed that the CO molecule could only be adsorbed on the SW-G via a weak physisorption by inducing the bending of the sheet. Modification in the surface states of the Fe-SW-G made it interact strongly with the CO molecule with a high-binding energy of −1.558 eV. Also, the electron transferred between the Fe-SW-G and the adsorbed CO increased to 0.19 e⁻ from 0.01 e for the SW-G system. In addition, there were four CO molecules in the maximum chemically adsorbed/stored on the Fe-SW-G with an average energy of −1.606 eV, reconstructing the Fe-SW-G and further increasing the transferred electrons to 0.44 e⁻. Our research reasonably forecasts that the Fe-doped SW-defected graphene sheet could be a potential substrate to effectively adsorb/store and sense CO in practical applications.

本文介绍了使用第一性原理密度泛函理论计算系统研究一氧化碳（CO）分子与纯或铁掺杂的Stone-Wales缺陷石墨烯（SW-G）之间相互作用的结果。计算表明，可以将Fe原子稳定地掺杂到SW-G中以构建Fe-SW-G。进一步的研究表明，CO分子只能通过诱导薄板弯曲而通过弱的物理吸附作用而吸附在SW-G上。Fe-SW-G表面状态的修饰使其以-1.558 eV的高结合能与CO分子强烈相互作用。另外，电子中的Fe-SW-G和被吸附的CO增加至0.19 E的转移^-SW-G系统从0.01 e起。此外，有在最多四个CO分子化学吸附/存储在的Fe-SW-G与-1.606 eV的平均能量，重构所述的Fe-SW-G，并进一步增加转移的电子0.44ë ^- 。我们的研究合理地预测，在实际应用中，掺Fe的SW变形石墨烯片可能是有效吸附/存储和检测CO的潜在基质。