Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigation
The hydrogen economy has become increasingly important in the global fuel landscape due to the rapid depletion of fossil fuels. Many transition metal-based metal-organic frameworks have been explored for hydrogen (H₂) storage, but finding an optimal solution remains challenging. This study employs D...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-04-01
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| Series: | Chemistry of Inorganic Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949746925000072 |
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| author | Abhishek Bag Gobinda Chandra De Shampa Bhattacharyya Bikash Bepari Himadri Sekhar Das Sateesh Bandaru Gourisankar Roymahapatra |
| author_facet | Abhishek Bag Gobinda Chandra De Shampa Bhattacharyya Bikash Bepari Himadri Sekhar Das Sateesh Bandaru Gourisankar Roymahapatra |
| author_sort | Abhishek Bag |
| collection | DOAJ |
| description | The hydrogen economy has become increasingly important in the global fuel landscape due to the rapid depletion of fossil fuels. Many transition metal-based metal-organic frameworks have been explored for hydrogen (H₂) storage, but finding an optimal solution remains challenging. This study employs Density Functional Theory (DFT) with various functionals and basis sets to examine Ag(I)-decorated isomeric triazines (123, 124, and 135 N-positions) as potential H₂ storage materials. We thoroughly investigate the effects of temperature, adsorption energy, and gravimetric capacity for these systems. The simulation results reveal that the isomeric triazine systems, when decorated with metal and loaded with H₂, exhibit gravimetric weight percentages between 5.08 wt% and 6.39 wt%. Analysis of average adsorption energy, Gibbs free energy change, and other DFT parameters indicates that H₂ molecules are effectively adsorbed on these systems. This research provides valuable insights for the development of stable and high-capacity H₂ storage solutions. |
| format | Article |
| id | doaj-art-149d3b423ac547fbb2460c04aeba5ea4 |
| institution | DOAJ |
| issn | 2949-7469 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemistry of Inorganic Materials |
| spelling | doaj-art-149d3b423ac547fbb2460c04aeba5ea42025-08-20T02:57:48ZengElsevierChemistry of Inorganic Materials2949-74692025-04-01510009310.1016/j.cinorg.2025.100093Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigationAbhishek Bag0Gobinda Chandra De1Shampa Bhattacharyya2Bikash Bepari3Himadri Sekhar Das4Sateesh Bandaru5Gourisankar Roymahapatra6School of Applied Sciences and Humanities, Haldia Institute of Technology, Haldia, 721657, WB, IndiaDepartment of Chemistry, Cooch Behar Panchanan Barma University, Cooch Behar, 736101, WB, IndiaDepartment of Chemistry, Hansraj College, University of Delhi, Malkaganj, Delhi, 110 007, India; Corresponding author.Department of Mechanical Engineering, Haldia Institute of Technology, Haldia, 721657, WB, IndiaDepartment of Electronics and Communication Engineering, Haldia Institute of Technology, Haldia, 721657, WB, IndiaInstitute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou, 310012, China; Corresponding author.School of Applied Sciences and Humanities, Haldia Institute of Technology, Haldia, 721657, WB, India; Corresponding author.The hydrogen economy has become increasingly important in the global fuel landscape due to the rapid depletion of fossil fuels. Many transition metal-based metal-organic frameworks have been explored for hydrogen (H₂) storage, but finding an optimal solution remains challenging. This study employs Density Functional Theory (DFT) with various functionals and basis sets to examine Ag(I)-decorated isomeric triazines (123, 124, and 135 N-positions) as potential H₂ storage materials. We thoroughly investigate the effects of temperature, adsorption energy, and gravimetric capacity for these systems. The simulation results reveal that the isomeric triazine systems, when decorated with metal and loaded with H₂, exhibit gravimetric weight percentages between 5.08 wt% and 6.39 wt%. Analysis of average adsorption energy, Gibbs free energy change, and other DFT parameters indicates that H₂ molecules are effectively adsorbed on these systems. This research provides valuable insights for the development of stable and high-capacity H₂ storage solutions.http://www.sciencedirect.com/science/article/pii/S2949746925000072Isomeric triazineAg(I)-complexesHydrogen adsorptionQuasisorptionGravimetric wt% |
| spellingShingle | Abhishek Bag Gobinda Chandra De Shampa Bhattacharyya Bikash Bepari Himadri Sekhar Das Sateesh Bandaru Gourisankar Roymahapatra Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigation Chemistry of Inorganic Materials Isomeric triazine Ag(I)-complexes Hydrogen adsorption Quasisorption Gravimetric wt% |
| title | Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigation |
| title_full | Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigation |
| title_fullStr | Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigation |
| title_full_unstemmed | Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigation |
| title_short | Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigation |
| title_sort | ag i decorated isomeric triazine complexes as efficient hydrogen storage materials a theoretical investigation |
| topic | Isomeric triazine Ag(I)-complexes Hydrogen adsorption Quasisorption Gravimetric wt% |
| url | http://www.sciencedirect.com/science/article/pii/S2949746925000072 |
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