Obinna C. Godfrey, Yohanna J. Waliya, Emmanuel K. Aidoo, Opeyemi M. Oyebanji, Musa Runde
{"title":"钴族过渡金属（TM: Co, Rh, Ir）对表面定制碳化硅纳米管（TM@SiCNTs）吸附三氯甲烷气体的化学影响的计算探索","authors":"Obinna C. Godfrey, Yohanna J. Waliya, Emmanuel K. Aidoo, Opeyemi M. Oyebanji, Musa Runde","doi":"10.1007/s11051-025-06213-5","DOIUrl":null,"url":null,"abstract":"<div><p>The increasing use of chlorofluorocarbons (CFC) as refrigerants, propellants, and solvents has drawn attention due to their substantial contributions to the depletion of the ozone layer, deterioration of global warming, and the ever-growing threat of climate change, surpassing even the impact of CO<sub>2</sub>. This study investigated the application of Co-group transition metals (TM; Co, Rh, Ir) encapsulated within silicon carbide nanotubes (TM@SiCNTs) as potential adsorbents designed to detect and capture trichloromethane (CFC-11) pollutants using a dispersion-corrected density functional theory (DFT) computational approach at the B3LYP-D3(BJ)/def2svp level of theory. A phenomenon was evident in the calculated adsorption energy of the examined system, where the Co@SiCNT exhibited the highest level of adsorption strength. Specifically, the adsorption energies for CFC11_cl_Co@SiCNT and CFC11_f_Co@SiCNT were notably − 100.45 kcal/mol and − 129.94 kcal/mol, respectively. The order of adsorption energies in (eV) was observed as follows: CFC11_cl_Co@SiCNT (− 4.36 eV) > CFC11_cl_Ir@SiCNT (− 2.80 eV) > CFC11_cl_Rh@SiCNT (− 0.77 eV). On the other hand, the fluorine adsorption sites also exhibited the following energies CFC11_f_Co@SiCNT (− 5.63 eV) > CFC11_f_Ir@SiCNT (− 2.07 eV) > CFC11_f_Rh@SiCNT (− 1.42 eV). These trends highlight that the Co@SiCNT-modified surface is the best adsorbent for detecting and adsorbing CFC11. The CFC11_cl_Co@SiCNT CFC11_f_Co@SiCNT systems have the most significant charge transfer at the chlorine and fluorine adsorption sites, signifying a substantial transfer of charge between the adsorbent and the adsorbate. We anticipate that this research will provide valuable insights to experimental researchers, highlighting the promise of utilizing SiCNTs doped with Co@SiCNTs as a compelling choice for gas sensor detection applications.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 1","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational exploration of the chemical impact of cobalt group transition metals (TM: Co, Rh, Ir) on surface-tailored silicon carbide nanotubes (TM@SiCNTs) for trichloromethane gas adsorption\",\"authors\":\"Obinna C. Godfrey, Yohanna J. Waliya, Emmanuel K. Aidoo, Opeyemi M. Oyebanji, Musa Runde\",\"doi\":\"10.1007/s11051-025-06213-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The increasing use of chlorofluorocarbons (CFC) as refrigerants, propellants, and solvents has drawn attention due to their substantial contributions to the depletion of the ozone layer, deterioration of global warming, and the ever-growing threat of climate change, surpassing even the impact of CO<sub>2</sub>. This study investigated the application of Co-group transition metals (TM; Co, Rh, Ir) encapsulated within silicon carbide nanotubes (TM@SiCNTs) as potential adsorbents designed to detect and capture trichloromethane (CFC-11) pollutants using a dispersion-corrected density functional theory (DFT) computational approach at the B3LYP-D3(BJ)/def2svp level of theory. A phenomenon was evident in the calculated adsorption energy of the examined system, where the Co@SiCNT exhibited the highest level of adsorption strength. Specifically, the adsorption energies for CFC11_cl_Co@SiCNT and CFC11_f_Co@SiCNT were notably − 100.45 kcal/mol and − 129.94 kcal/mol, respectively. The order of adsorption energies in (eV) was observed as follows: CFC11_cl_Co@SiCNT (− 4.36 eV) > CFC11_cl_Ir@SiCNT (− 2.80 eV) > CFC11_cl_Rh@SiCNT (− 0.77 eV). On the other hand, the fluorine adsorption sites also exhibited the following energies CFC11_f_Co@SiCNT (− 5.63 eV) > CFC11_f_Ir@SiCNT (− 2.07 eV) > CFC11_f_Rh@SiCNT (− 1.42 eV). These trends highlight that the Co@SiCNT-modified surface is the best adsorbent for detecting and adsorbing CFC11. The CFC11_cl_Co@SiCNT CFC11_f_Co@SiCNT systems have the most significant charge transfer at the chlorine and fluorine adsorption sites, signifying a substantial transfer of charge between the adsorbent and the adsorbate. We anticipate that this research will provide valuable insights to experimental researchers, highlighting the promise of utilizing SiCNTs doped with Co@SiCNTs as a compelling choice for gas sensor detection applications.</p></div>\",\"PeriodicalId\":653,\"journal\":{\"name\":\"Journal of Nanoparticle Research\",\"volume\":\"27 1\",\"pages\":\"\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2025-01-13\",\"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/s11051-025-06213-5\",\"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/s11051-025-06213-5","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 exploration of the chemical impact of cobalt group transition metals (TM: Co, Rh, Ir) on surface-tailored silicon carbide nanotubes (TM@SiCNTs) for trichloromethane gas adsorption
The increasing use of chlorofluorocarbons (CFC) as refrigerants, propellants, and solvents has drawn attention due to their substantial contributions to the depletion of the ozone layer, deterioration of global warming, and the ever-growing threat of climate change, surpassing even the impact of CO2. This study investigated the application of Co-group transition metals (TM; Co, Rh, Ir) encapsulated within silicon carbide nanotubes (TM@SiCNTs) as potential adsorbents designed to detect and capture trichloromethane (CFC-11) pollutants using a dispersion-corrected density functional theory (DFT) computational approach at the B3LYP-D3(BJ)/def2svp level of theory. A phenomenon was evident in the calculated adsorption energy of the examined system, where the Co@SiCNT exhibited the highest level of adsorption strength. Specifically, the adsorption energies for CFC11_cl_Co@SiCNT and CFC11_f_Co@SiCNT were notably − 100.45 kcal/mol and − 129.94 kcal/mol, respectively. The order of adsorption energies in (eV) was observed as follows: CFC11_cl_Co@SiCNT (− 4.36 eV) > CFC11_cl_Ir@SiCNT (− 2.80 eV) > CFC11_cl_Rh@SiCNT (− 0.77 eV). On the other hand, the fluorine adsorption sites also exhibited the following energies CFC11_f_Co@SiCNT (− 5.63 eV) > CFC11_f_Ir@SiCNT (− 2.07 eV) > CFC11_f_Rh@SiCNT (− 1.42 eV). These trends highlight that the Co@SiCNT-modified surface is the best adsorbent for detecting and adsorbing CFC11. The CFC11_cl_Co@SiCNT CFC11_f_Co@SiCNT systems have the most significant charge transfer at the chlorine and fluorine adsorption sites, signifying a substantial transfer of charge between the adsorbent and the adsorbate. We anticipate that this research will provide valuable insights to experimental researchers, highlighting the promise of utilizing SiCNTs doped with Co@SiCNTs as a compelling choice for gas sensor detection applications.
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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