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首页> 外文期刊>RSC Advances >The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives
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The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives

机译：C2N表面作为高选择性传感器，用于从NX3（X = Cl，Br，I）爆炸物的混合物中检测氮碘化物

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Explosives are quite toxic and destructive; therefore, it is necessary to not only detect them but also remove them. The adsorption behavior of NX _(3) analytes (NCl _(3) , NBr _(3) and NI _(3) ) over the microporous C _(2) N surface was evaluated by DFT calculations. The nature of interactions between NX _(3) and C _(2) N was characterized by adsorption energy, NCI, QTAIM, SAPT0, NBO, EDD and FMO analysis. The interaction energies of NX _(3) with C _(2) N are in the range of ?10.85 to ?16.31 kcal mol ~(?1) and follow the order of NCl _(3) @C _(2) N > NBr _(3) @C _(2) N > NI _(3) @C _(2) N, respectively. The 3D isosurfaces and 2D-RGD graph of NCI analysis qualitatively confirmed the existence of halogen bonding interactions among the studied systems. Halogen bonding was quantified by SAPT0 component energy analysis. The SAPT0 results revealed that Δ E _(disp) (56.75%) is the dominant contributor towards interaction energy, whereas contributions from Δ E _(elst) and Δ E _(ind) are 29.41% and 14.34%, respectively. The QTAIM analysis also confirmed the presence of halogen bonding between atoms of NX _(3) and C _(2) N surface. EDD analysis also validated NCI, QTAIM and NBO analysis. FMO analysis revealed that the adsorption of NI _(3) on the C _(2) N surface caused the highest change in the E _(HOMO–LUMO) gap (from 5.71 to 4.15 eV), and resulted in high sensitivity and selectivity of the C _(2) N surface towards NI _(3) , as compared to other analytes. It is worth mentioning that in all complexes, a significant difference in the E _(HOMO–LUMO) gap was seen when electronic transitions occurred from the analyte to the C _(2) N surface.
机译：爆炸物是非常有毒和破坏性的;因此，有必要不仅检测它们，还要删除它们。通过DFT计算评估了微孔C _（2）N表面上的NX _（3）分析物（NCL _（3），NBR _（3）和Ni _（3））的吸附行为。 NX _（3）和C _（2）N之间的相互作用的性质的特征在于吸附能量，NCI，Q值，SAPT0，NBO，EDD和FMO分析。 NX _（3）的与C _（2）n的交互能量在Δ10.85到α10-10-kcal〜（？1）的范围内，并按照ncl _（3）@c_（2）n的顺序> NBR _（3）@c_（2）n> n> n> ni _（3）@c_（2）n。 NCI分析的3D Isosurfaces和2D-RGD图定性证实了研究系统中的卤素键合相互作用的存在。通过SAPT0组分能量分析量化卤素键。 SAPT0结果表明，δe_（DISP）（56.75％）是朝向相互作用能的主要因素，而来自δe_（elst）和δe_（ind）的贡献分别为29.41％和14.34％。 qtaij分析还证实存在NX _（3）和C _（2）N表面的原子之间的卤素键合。 EDD分析还验证了NCI，Qtaim和NBO分析。 FMO分析显示，Ni _（3）对C _（2）N表面的吸附引起了E _（HOMO-LUMO）间隙（从5.71至4.15eV）的最高变化，导致高灵敏度和选择性与其他分析物相比，C _（2）N表面朝向Ni _（3）。值得一提的是，在所有复合物中，当从分析物到C _（2）n表面发生电子转换时，可以看到e_（homo-lumo）间隙的显着差异。

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