Tabe N. Ntui, Remigus C. Anozie, Henry O. Edet, Daniel Clement Agurokpon, N. Favour Azogor, Blessing Imojora
{"title":"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","authors":"Tabe N. Ntui, Remigus C. Anozie, Henry O. Edet, Daniel Clement Agurokpon, N. Favour Azogor, Blessing Imojora","doi":"10.1007/s11051-024-06077-1","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"26 11","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational insights into metals (Ni, Pt, Pd) decorated Si-doped graphene/boron nitride hybrids for enhanced carbaryl gas (C12H11NO2) adsorption\",\"authors\":\"Tabe N. Ntui, Remigus C. Anozie, Henry O. Edet, Daniel Clement Agurokpon, N. Favour Azogor, Blessing Imojora\",\"doi\":\"10.1007/s11051-024-06077-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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.</p></div>\",\"PeriodicalId\":653,\"journal\":{\"name\":\"Journal of Nanoparticle Research\",\"volume\":\"26 11\",\"pages\":\"\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-11-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nanoparticle Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11051-024-06077-1\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nanoparticle Research","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11051-024-06077-1","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Computational insights into metals (Ni, Pt, Pd) decorated Si-doped graphene/boron nitride hybrids for enhanced carbaryl gas (C12H11NO2) adsorption
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.
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.
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