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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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摘要

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 (NCl3, NBr(3)and NI3) over the microporous C2N surface was evaluated by DFT calculations. The nature of interactions between NX(3)and C2N was characterized by adsorption energy, NCI, QTAIM, SAPT0, NBO, EDD and FMO analysis. The interaction energies of NX(3)with C2N are in the range of -10.85 to -16.31 kcal mol(-1)and follow the order of NCl3@C2N > NBr3@C2N > NI3@C2N, 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 Delta E-disp(56.75%) is the dominant contributor towards interaction energy, whereas contributions from Delta E(elst)and Delta 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 C2N surface. EDD analysis also validated NCI, QTAIM and NBO analysis. FMO analysis revealed that the adsorption of NI(3)on the C2N surface caused the highest change in theE(HOMO-LUMO)gap (from 5.71 to 4.15 eV), and resulted in high sensitivity and selectivity of the C2N surface towards NI3, as compared to other analytes. It is worth mentioning that in all complexes, a significant difference in theE(HOMO-LUMO)gap was seen when electronic transitions occurred from the analyte to the C2N 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NX（3）分析物（NCL3，NBR（3）和Ni3）对微孔C2N表面的吸附行为。 NX（3）和C2N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NX（3）与C2N的相互作用能量在-10.85至-16.31 kcal（-1）的范围内，并分别遵循NCL3 @ C​​2N> NBR3 @ C​​2N的顺序。 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结果显示，Delta E-DISP（56.75％）是互动能源的主要因素，而来自ΔE（elst）和delta e（ind）的贡献分别为29.41％和14.34％。 Qtai毒分析还证实了NX（3）和C2N表面的原子之间存在卤素键合。 EDD分析还验证了NCI，Qtaim和NBO分析。 FMO分析显示，Ni（3）对C2N表面的吸附导致THEE（HOMO-LUMO）间隙（从5.71至4.15eV）的最高变化，并导致C2N表面朝向Ni3的高灵敏度和选择性，如与其他分析物相比。值得一提的是，在所有复合物中，当从分析物到C2N表面发生电子转换时，可以看到IEE（HOMO-LUMO）间隙的显着差异。

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  • 来源
    《RSC Advances》 |2020年第53期|共14页
  • 作者

    Yar Muhammad; Hashmi Muhammad Ali; Ayub Khurshid;

  • 作者单位

    COMSATS Univ Dept Chem Abbottabad Campus Kpk 22060 Pakistan;

    Univ Educ Dept Chem Attock Campus Attock 43600 Punjab Pakistan;

    COMSATS Univ Dept Chem Abbottabad Campus Kpk 22060 Pakistan;

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  • 正文语种 eng
  • 中图分类 化学;
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