High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material
Abstract The utilization of hybrid materials in separation technology, sorbents, direct air capture (DAC) technology, sensors, adsorbents, and chiral material recognition has increased in the past decade due to the recognized impact of atmospheric pollutants and hazardous industrial gases on climate...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-07-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-38091-z |
| _version_ | 1797784665250070528 |
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| author | Tomsmith O. Unimuke Hitler Louis Onyinye J. Ikenyirimba Gideon E. Mathias Adedapo S. Adeyinka Chérif Ben Nasr |
| author_facet | Tomsmith O. Unimuke Hitler Louis Onyinye J. Ikenyirimba Gideon E. Mathias Adedapo S. Adeyinka Chérif Ben Nasr |
| author_sort | Tomsmith O. Unimuke |
| collection | DOAJ |
| description | Abstract The utilization of hybrid materials in separation technology, sorbents, direct air capture (DAC) technology, sensors, adsorbents, and chiral material recognition has increased in the past decade due to the recognized impact of atmospheric pollutants and hazardous industrial gases on climate change. A novel hybrid material, perchlorate hybrid (PClH), has been proposed in this study for the effective sensory detection and trapping of atmospheric pollutants and industrial hazardous gases. The study evaluated the structural properties, adsorption mechanism, electronic sensitivity, and topological analysis of PClH using highly accurate computational methods (M062X-D3BJ/def2-ccpVTZ and DSDPBEP86/def2-ccpVTZ). The computational analysis demonstrated that PClH has considerable adsorption energies and favorable interaction with CO2, NO2, SO2, COCl2, and H2S. PClH is more suitable for detecting liquefiable gases such as COCl2, CO2, and SO2, and can be easily recovered under ambient conditions. Developing such materials can contribute to reducing hazardous gases and pollutants in the atmosphere, leading to a cleaner and safer environment. |
| first_indexed | 2024-03-13T00:43:08Z |
| format | Article |
| id | doaj.art-f90d8d2f64f3434ab7e8c5d2049d4bff |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-03-13T00:43:08Z |
| publishDate | 2023-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-f90d8d2f64f3434ab7e8c5d2049d4bff2023-07-09T11:14:13ZengNature PortfolioScientific Reports2045-23222023-07-0113112010.1038/s41598-023-38091-zHigh throughput computations of the effective removal of liquified gases by novel perchlorate hybrid materialTomsmith O. Unimuke0Hitler Louis1Onyinye J. Ikenyirimba2Gideon E. Mathias3Adedapo S. Adeyinka4Chérif Ben Nasr5Computational and Bio-Simulation Research Group, University of CalabarComputational and Bio-Simulation Research Group, University of CalabarComputational and Bio-Simulation Research Group, University of CalabarComputational and Bio-Simulation Research Group, University of CalabarDepartment of Chemical Sciences, Research Centre for Synthesis and Catalysis, University of JohannesburgLaboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, Université de CarthageAbstract The utilization of hybrid materials in separation technology, sorbents, direct air capture (DAC) technology, sensors, adsorbents, and chiral material recognition has increased in the past decade due to the recognized impact of atmospheric pollutants and hazardous industrial gases on climate change. A novel hybrid material, perchlorate hybrid (PClH), has been proposed in this study for the effective sensory detection and trapping of atmospheric pollutants and industrial hazardous gases. The study evaluated the structural properties, adsorption mechanism, electronic sensitivity, and topological analysis of PClH using highly accurate computational methods (M062X-D3BJ/def2-ccpVTZ and DSDPBEP86/def2-ccpVTZ). The computational analysis demonstrated that PClH has considerable adsorption energies and favorable interaction with CO2, NO2, SO2, COCl2, and H2S. PClH is more suitable for detecting liquefiable gases such as COCl2, CO2, and SO2, and can be easily recovered under ambient conditions. Developing such materials can contribute to reducing hazardous gases and pollutants in the atmosphere, leading to a cleaner and safer environment.https://doi.org/10.1038/s41598-023-38091-z |
| spellingShingle | Tomsmith O. Unimuke Hitler Louis Onyinye J. Ikenyirimba Gideon E. Mathias Adedapo S. Adeyinka Chérif Ben Nasr High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material Scientific Reports |
| title | High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material |
| title_full | High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material |
| title_fullStr | High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material |
| title_full_unstemmed | High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material |
| title_short | High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material |
| title_sort | high throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material |
| url | https://doi.org/10.1038/s41598-023-38091-z |
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