Computational insights into metals (Ni, Pt, Pd) decorated Si-doped graphene/boron nitride hybrids for enhanced carbaryl gas (C12H11NO2) adsorption

IF 2.1 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Nanoparticle Research Pub Date : 2024-11-22 DOI:10.1007/s11051-024-06077-1

Tabe N. Ntui, Remigus C. Anozie, Henry O. Edet, Daniel Clement Agurokpon, N. Favour Azogor, Blessing Imojora

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Abstract

Carbaryl gas has detrimental impacts on both the environment and human health; therefore, the development of an efficient adsorbent may help reduce the risks this gas poses. In this study, Si-doped and transition metal (Ni, Pt, and Pd) decorated graphene/boron nitride (GP_BN) heterostructures were systematically analyzed for their potential as adsorbents for carbaryl gas. The geometric properties reveal that the inclusion of Si, Ni, Pt, and Pd significantly alters the structural attributes, enhancing reactivity and adsorption capabilities. HOMO-LUMO analysis showed that the Si@GP_BN model had the highest stability (Eg = 0.836 eV), while SiPt@GP_BN exhibited the highest conductivity (Eg = 0.005 eV). Upon interaction with carbaryl gas, most complexes demonstrated an increase in energy gap, indicative of diverse electronic responses. Second-order perturbation energy analysis highlighted strong donor-acceptor interactions, with notable stabilization energies, especially in SiPt@GP_BN systems. Surfaces displayed similar electron transfer behavior, supported by closed work function energy values (2.989 to 3.956 eV). Charge transfer results indicated polar covalent bond formation, with high dipole moments, especially at the oxygen site. Adsorption energies at the oxygen site (13.494 to 19.820 eV) suggested chemisorption, while nitrogen site adsorption (>200 eV) implied physisorption. Adsorption studies indicated that carbaryl is more feasibly adsorbed at oxygen sites due to lower adsorption energies. QTAIM, ELF, and NCI analyses confirmed the non-covalent nature of interactions, with hydrogen bonds and van der Waals forces playing crucial roles. These findings collectively highlight the potential of Si-doped and transition metal-decorated graphene/boron nitride nanocomposites as effective adsorbents for carbaryl gas, offering insights into their electronic properties and interaction mechanisms.

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金属（镍、铂、钯）装饰的硅掺杂石墨烯/氮化硼杂化物在增强西维因气体（C12H11NO2）吸附方面的计算见解

西维因气体对环境和人类健康都有不利影响；因此，开发一种高效吸附剂可能有助于降低这种气体带来的风险。本研究系统分析了掺硅和过渡金属（镍、铂和钯）装饰的石墨烯/氮化硼（GP_BN）异质结构作为西维因气体吸附剂的潜力。几何特性表明，Si、Ni、Pt 和 Pd 的加入极大地改变了结构属性，提高了反应活性和吸附能力。HOMO-LUMO 分析表明，Si@GP_BN 模型具有最高的稳定性（Eg = 0.836 eV），而 SiPt@GP_BN 则表现出最高的导电性（Eg = 0.005 eV）。在与西维因气体相互作用时，大多数复合物的能隙都有所增加，这表明了不同的电子反应。二阶扰动能量分析凸显了强烈的供体-受体相互作用，尤其是在 SiPt@GP_BN 系统中具有显著的稳定能量。封闭功函数能量值（2.989 至 3.956 eV）支持表面显示出类似的电子转移行为。电荷转移结果表明形成了极性共价键，具有较高的偶极矩，尤其是在氧气位点。氧气位点的吸附能（13.494 至 19.820 eV）表明是化学吸附，而氮气位点的吸附能（200 eV）表明是物理吸附。吸附研究表明，由于吸附能较低，西维因在氧气位点的吸附更为可行。QTAIM、ELF 和 NCI 分析证实了相互作用的非共价性质，其中氢键和范德华力发挥了关键作用。这些发现共同凸显了掺杂硅和过渡金属装饰的石墨烯/氮化硼纳米复合材料作为西维因气体有效吸附剂的潜力，并提供了对其电子特性和相互作用机制的深入了解。

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来源期刊

Journal of Nanoparticle Research 工程技术-材料科学：综合

CiteScore

4.40

自引率

4.00%

发文量

198

审稿时长

3.9 months

期刊介绍： The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size. Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology. The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.