冠烯-吡咯体系作为NO2和NH3传感器应用前景的密度泛函研究

Cinthya Susana Olmedo-Martinez, Jesus Moises Hernandez-Duarte, R. Mejia-Olvera, S. Pacheco-Ortin, Esther Agacino-Valdés
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引用次数: 0

摘要

根据最近关于石墨烯材料,特别是聚吡咯石墨烯材料作为传感器的应用的研究,用吡咯分子对石墨烯进行功能化可能被认为是作为NO2和NH3传感器的可行替代方案。通过这种方式,使用模拟为科宁分子的石墨烯片来测试这种功能化是否可用于以相对高的灵敏度检测NO2和NH3有毒气体。研究了NO2作为电子受体分子的实例和NH3作为电子供体分子的实例。两种分子都吸附在功能化吸附剂的两个不同区域上,并报告了吸附的能量范围,并与原始石墨烯的能量范围进行了比较。结果表明,在科罗烯-吡咯体系中,在两个共轭体系之间的π-π堆积相互作用中,吡咯倾向于几乎平行于科罗烯片,最接近的距离为3.0和3.2Å。Δ(ΔHOMO-LUMO)作为描述符的使用证实了coronene吡咯体系是作为NO2-和NH3传感器的良好选择;因此,它可能是一个简单而合适的描述符,用于表征传感器的性能;所有计算都是使用密度泛函形式,通过函数M06-2X与6-31G(d,p)基集的组合进行的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A density functional study of the coronene-pyrrole system in relation to its possible application as NO2 and NH3 sensors
According to recent research on the application of graphene materials as sensors and particularly polypyrrole-graphene materials, which are especially promising, the functionalization of graphene with a pyrrole molecule might be considered a viable alternative as a NO2 and NH3 sensor. In this way, a graphene sheet simulated as a coronene molecule was used in order to test whether this kind of functionalization could be useful for detecting the NO2 and NH3 toxic gases with a relatively high sensitivity. NO2 was studied as an example of an electron acceptor molecule, and NH3 as an electron donor molecule. Both molecules were adsorbed on two different regions of the functionalized adsorbent, and the energy ranges found for adsorption were reported and compared with those of the pristine graphene. The results indicated that in the coronene-pyrrole system, pyrrole tends to lie almost parallel to the coronene sheet in a π-π stacking interaction between the two conjugated systems, being the closest distances of 3.0 and 3.2 Å. The use of Δ (ΔHOMO-LUMO) as a descriptor confirmed that the coronene-pyrrole system is a good option as a NO2- and NH3-sensor; therefore, it might be an easy and suitable descriptor for characterizing the performance of a sensor; all calculations were made using a Density Functional formalism, through a functional M06-2X in combination with the 6-31G(d,p) basis set.
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