Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study
We studied the gas-sensing properties of Li-decorated C20 nanocage and its derivatives, presenting these materials as novel candidates for sensing applications. The derivatives of C20 considered are either B-substituted, N-substituted or B and N co-substituted C20 Nanocages. Toxic gases H2S and NH3,...
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| Language: | English |
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Elsevier
2025-08-01
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| Series: | Talanta Open |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666831925000116 |
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| author | Poonam Parkar Mohsen Doust Mohammadi Ajay Chaudhari |
| author_facet | Poonam Parkar Mohsen Doust Mohammadi Ajay Chaudhari |
| author_sort | Poonam Parkar |
| collection | DOAJ |
| description | We studied the gas-sensing properties of Li-decorated C20 nanocage and its derivatives, presenting these materials as novel candidates for sensing applications. The derivatives of C20 considered are either B-substituted, N-substituted or B and N co-substituted C20 Nanocages. Toxic gases H2S and NH3, were selected for evaluation. Out of 15 derivatives analysed, 10 were confirmed to be stable for Li-doping and gas sensing application. The C12N8 nanocage demonstrating the strongest Li-anchoring, characterized by a high Li-binding energy of 3.81 eV. The Li-decoration introduced spin polarization near the Fermi level, reflected in asymmetric spin-up and spin-down states, which indicated the magnetic nature of the resulting complexes. Substantial changes in the electronic structure of the nanocages upon interaction with H2S and NH3 molecules are observed, both of which were found to adsorb favourably over a broad temperature and pressure range. H2S molecule was observed to undergo physisorption, while NH3 exhibited strong chemisorption across all the nanocages. Recovery time analysis highlighted that all nanocages displayed practical recovery times for H2S, with the C10B10 nanocage showing the shortest recovery time, emphasizing its potential as a highly efficient sensor for H2S detection. The designed nanocages show better gas sensing performance for H2S gas molecule than NH3. |
| format | Article |
| id | doaj-art-b89c309aee7d46f49ef761781c29e7c1 |
| institution | Kabale University |
| issn | 2666-8319 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Talanta Open |
| spelling | doaj-art-b89c309aee7d46f49ef761781c29e7c12025-01-24T04:45:50ZengElsevierTalanta Open2666-83192025-08-0111100408Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory studyPoonam Parkar0Mohsen Doust Mohammadi1Ajay Chaudhari2Department of Physics, The Institute of Science, Dr. Homi Bhabha State University, Mumbai 400032, IndiaDepartment of Chemistry, College of Science, University of Tehran, Iran; Climate and Atmospheric Research Centre, The Cyprus Institute, 20, Konstantinou Kavafi Street, Nicosia 2121, Cyprus; Corresponding author at: Department of Chemistry, College of Science, University of Tehran, Iran.Department of Physics, The Institute of Science, Dr. Homi Bhabha State University, Mumbai 400032, India; Corresponding author.We studied the gas-sensing properties of Li-decorated C20 nanocage and its derivatives, presenting these materials as novel candidates for sensing applications. The derivatives of C20 considered are either B-substituted, N-substituted or B and N co-substituted C20 Nanocages. Toxic gases H2S and NH3, were selected for evaluation. Out of 15 derivatives analysed, 10 were confirmed to be stable for Li-doping and gas sensing application. The C12N8 nanocage demonstrating the strongest Li-anchoring, characterized by a high Li-binding energy of 3.81 eV. The Li-decoration introduced spin polarization near the Fermi level, reflected in asymmetric spin-up and spin-down states, which indicated the magnetic nature of the resulting complexes. Substantial changes in the electronic structure of the nanocages upon interaction with H2S and NH3 molecules are observed, both of which were found to adsorb favourably over a broad temperature and pressure range. H2S molecule was observed to undergo physisorption, while NH3 exhibited strong chemisorption across all the nanocages. Recovery time analysis highlighted that all nanocages displayed practical recovery times for H2S, with the C10B10 nanocage showing the shortest recovery time, emphasizing its potential as a highly efficient sensor for H2S detection. The designed nanocages show better gas sensing performance for H2S gas molecule than NH3.http://www.sciencedirect.com/science/article/pii/S2666831925000116NanocageC20 derivativesMetal decorationNH3H2SRDG |
| spellingShingle | Poonam Parkar Mohsen Doust Mohammadi Ajay Chaudhari Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study Talanta Open Nanocage C20 derivatives Metal decoration NH3 H2S RDG |
| title | Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study |
| title_full | Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study |
| title_fullStr | Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study |
| title_full_unstemmed | Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study |
| title_short | Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study |
| title_sort | li doped c20 nanocage and its derivatives for gas sensing application a density functional theory study |
| topic | Nanocage C20 derivatives Metal decoration NH3 H2S RDG |
| url | http://www.sciencedirect.com/science/article/pii/S2666831925000116 |
| work_keys_str_mv | AT poonamparkar lidopedc20nanocageanditsderivativesforgassensingapplicationadensityfunctionaltheorystudy AT mohsendoustmohammadi lidopedc20nanocageanditsderivativesforgassensingapplicationadensityfunctionaltheorystudy AT ajaychaudhari lidopedc20nanocageanditsderivativesforgassensingapplicationadensityfunctionaltheorystudy |