Velázquez-López Leslie-Fernanda, Pacheco-Ortin Sandy-María, Mejía-Olvera Roberto, Agacino-Valdés Esther
Centro de Investigaciones Teóricas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Ave. 1° de mayo s/n Santa María las Torres, Campo 1, CP 54740, Cuautitlán Izcalli, Estado de México, Mexico.
Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Ave. 1° de mayo s/n Santa María las Torres, Campo 1, CP 54740, Cuautitlán Izcalli, Estado de México, Mexico.
J Mol Model. 2019 Mar 9;25(4):91. doi: 10.1007/s00894-019-3973-z.
We have performed a Density Functional study of the CO adsorption in B-doped, N-doped and BN-co-doped graphene considering a coronene based model in order to estimate the applications of this systems as CO-sensor. Different monosubstituted, disubstituted and trisubstituted alternatives of combining these two heteroatoms in a substitutional chemical doping and the influence of the relative positions of the heteroatoms are analyzed. In this study, the stability selectivity for CO adsorption and the change in the electric properties for the presence of this molecule, have been evaluated through the calculation of binding energy, CO-adsorption's energy and the gap HOMO-LUMO change due to CO adsorption. The results indicated that, even though all the configurations were stables and was confirmed a CO physical adsorption in all of them, the relative positions of Nitrogen and Boron gave different stabilities and different responses to the CO adsorption. Since monosubstituted Boron-coronene was the second in stability respect to pristine coronene, showed the highest CO adsorption energy and was also the second highest ∆(∆) value, this structure could be potentially a good CO-sensor.
我们进行了一项密度泛函研究，以基于并五苯的模型研究硼掺杂、氮掺杂和硼氮共掺杂石墨烯中一氧化碳（CO）的吸附情况，从而评估该体系作为CO传感器的应用。分析了在取代化学掺杂中这两种杂原子组合的不同单取代、双取代和三取代变体以及杂原子相对位置的影响。在本研究中，通过计算结合能、CO吸附能以及由于CO吸附导致的HOMO-LUMO能隙变化，评估了CO吸附的稳定性选择性以及该分子存在时电性能的变化。结果表明，尽管所有构型都是稳定的，并且证实了在所有构型中CO均为物理吸附，但氮和硼的相对位置给出了不同的稳定性以及对CO吸附的不同响应。由于单取代硼并五苯在稳定性上仅次于原始并五苯，显示出最高的CO吸附能，并且也是第二高的∆(∆)值，因此该结构可能潜在地是一种良好的CO传感器。
