Computational insights into the electronic structure and adsorption properties of CN, CNCl, and NO2 on metal (Na, Zn, and Al,) doped fullerene surfaces

IF 2.2 4区 化学 Q2 Engineering
Fredrick C. Asogwa, Cynthia C. Igwe, Henry O. Edet, Alexander I. Ikeuba, Anna Imojara, Godwin O. Igomah, Diana O. Odey
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引用次数: 0

Abstract

The hazards of pollution are highlighted by gas exposure, and creating effective adsorbents is essential for maintaining clean air, the environment, and human health. In our study, employing the DFT/M062x/def2svp level of theory, the potentials of metal-doped (Na, Zn, and Al) fullerene surfaces as efficient adsorbents for CN, CNCl, and NO2 gases were evaluated. Investigation revealed that the introduction of metal dopants has visible impacts on the structural and electronic properties of fullerene surfaces. Specifically, a slight increase in the bond length of C–C bonds, with protruded bonds forming between the doped atoms and carbon atoms, was observed. The obtained energy gap (Eg) demonstrated a consistent reduction across the doped surfaces, indicative of heightened sensitivity toward the gas analytes. C59Al exhibited a higher Eg (3.876 eV), while C59Zn displayed a lower value (3.103 eV) compared to C59Na. Topology analysis using the quantum theory of atoms in molecules (QTAIM) predicted non-covalent interactions between gas analytes and metal-doped fullerene surfaces, a finding that was further substantiated by the analysis of non-covalent interactions. Focusing on CN gas adsorption, distinct behaviors emerged, where C59Na exhibited strong adsorption (Eads = −2.67 eV), surpassing C59Al (−1.82 eV) and C59Zn (−0.64 eV). A similar trend was observed for CNCl and NO2 gas adsorption, with C59Na consistently showing higher adsorption energies. This alignment was corroborated by frontier molecular orbital (FMO) and natural bond orbital (NBO) analyses. The results for dipole moment and recovery time emulated those of adsorption energy, emphasizing the stability and uniformity in adsorbed states. This collective evidence highlights the potential of doped surfaces to effectively adsorb specific gas molecules, offering insights into their applicability in gas sensing and environmental remediation.

通过计算深入了解掺杂金属(Na、Zn 和 Al)的富勒烯表面上的 CN、CNCl 和 NO2 的电子结构和吸附特性
污染的危害突出表现在气体暴露上,而创造有效的吸附剂对于保持空气清新、环境和人类健康至关重要。在我们的研究中,采用 DFT/M062x/def2svp 理论水平,评估了掺杂金属(Na、Zn 和 Al)的富勒烯表面作为 CN、CNCl 和 NO2 气体高效吸附剂的潜力。研究发现,引入金属掺杂剂对富勒烯表面的结构和电子特性有明显的影响。具体来说,C-C 键的键长略有增加,掺杂原子和碳原子之间形成了突出的键。所获得的能隙(Eg)在所有掺杂表面上都显示出一致的降低,表明对气体分析物的灵敏度有所提高。与 C59Na 相比,C59Al 的能隙(3.876 eV)更高,而 C59Zn 的能隙(3.103 eV)更低。利用分子中原子量子理论(QTAIM)进行的拓扑分析预测了气体分析物与掺杂金属的富勒烯表面之间的非共价相互作用,这一发现通过对非共价相互作用的分析得到了进一步证实。以 CN 气体吸附为重点,发现了不同的吸附行为,其中 C59Na 表现出很强的吸附性(Eads = -2.67 eV),超过了 C59Al(-1.82 eV)和 C59Zn(-0.64 eV)。在 CNCl 和 NO2 气体吸附方面也观察到类似的趋势,C59Na 始终显示出较高的吸附能。前沿分子轨道(FMO)和天然键轨道(NBO)分析证实了这种排列。偶极矩和恢复时间的结果与吸附能的结果一致,强调了吸附状态的稳定性和一致性。这些综合证据凸显了掺杂表面有效吸附特定气体分子的潜力,为其在气体传感和环境修复方面的应用提供了启示。
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来源期刊
Chemical Papers
Chemical Papers Chemical Engineering-General Chemical Engineering
CiteScore
3.30
自引率
4.50%
发文量
590
期刊介绍: Chemical Papers is a peer-reviewed, international journal devoted to basic and applied chemical research. It has a broad scope covering the chemical sciences, but favors interdisciplinary research and studies that bring chemistry together with other disciplines.
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