التفاصيل البيبلوغرافية
| العنوان: |
Hydrogen storage in lithium adsorbed and polylithiated (OLi2) heteroatom (B, N) modified (2,2) ϒ-graphyne nanotube and its CO sensing potential: A computational study |
| المؤلفون: |
Gourhari Jana, Ranita Pal, Pratim Kumar Chattaraj |
| المصدر: |
Journal of India Chemical Society, Vol. 95(Dec 2018), 1457-1464, (2018-12-01) |
| بيانات النشر: |
Zenodo |
| سنة النشر: |
2018 |
| المجموعة: |
Zenodo |
| مصطلحات موضوعية: |
Hydrogen storage, B-N doped ƴ-Graphyne nanotube, polylithiation, thermochemical stability, CO adsorption |
| الوصف: |
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur-721 302, West Bengal, India bDepartment of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai-400 076, India E-mail: pkc@chem.iitkgp.ac.in Manuscript received online 20 September 2018, accepted 30 September 2018 We have investigated the hydrogen storage potential of Li atom adsorbed and OLi 2 functionalized (2,2) \(\gamma\) -graphyne nanotube (GNT), using density functional theory based calculations. We have found that Li atom prefers to stay on the trigonal pole (TP) of \(\gamma\) -GNT whereas OLi 2 is strongly adsorbed on B atom of B, N-doped hexagonal ring site connected with acetylenic linkage, which is desirable for H 2 storage. In presence of a small polar molecule OLi 2 exploits the hydrogen storage ability more than that in the bare \(\gamma\) -GNT as well as the Li-adsorbed \(\gamma\) -GNT. The thermodynamical stability of hydrogen loaded \(\gamma\) - GNT is studied using binding energies, and change in reaction enthalpies. The maximum retrievable H 2 uptake predicted that eight H 2 molecules can be physically adsorbed in non-dissociated form per OLi 2 . The stability and reactivity of these hydrogen-adhered species are analyzed through the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). Exohedral CO sorption behaviour on Li-doped \(\gamma\) -GNT is also analyzed here |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
English |
| Relation: |
https://doi.org/10.5281/zenodo.5644527; https://doi.org/10.5281/zenodo.5644528; oai:zenodo.org:5644528 |
| DOI: |
10.5281/zenodo.5644528 |
| الاتاحة: |
https://doi.org/10.5281/zenodo.5644528 |
| Rights: |
info:eu-repo/semantics/openAccess ; Creative Commons Attribution 4.0 International ; https://creativecommons.org/licenses/by/4.0/legalcode |
| رقم الانضمام: |
edsbas.B411D563 |
| قاعدة البيانات: |
BASE |