Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex

مؤلف
وكيل مرتبط
Bibi, Maryium , مؤلف مشارك
Ullah, Faizan, مؤلف مشارك
Gilani, Mazhar Amjad, مؤلف مشارك
Akhter, Mohammed Salim, مؤلف مشارك
Ayub, Khurshid, مؤلف مشارك
Mahmood, Tariq, مؤلف مشارك
عنوان الدورية
Journal of Inorganic and Organometallic Polymers and Materials
العدد
(2023) 33:515–528
الناشر
Springer
تاريخ النشر
2023
اللغة
الأنجليزية
الملخص الإنجليزي
Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized C10 carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2- TZVPP methods are used for the estimation of adsorption energies. NiC10 complex is observed to be more sensitive toward hydrogen adsorption compared to isolated C10 carbyne. The nH2-NiC10 complexes are stable when n≤5, and adsorption energies are in the range of −0.89 to −0.22 eV/H2 molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of H2, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne C10 complex for the storage of hydrogen and applications in fuel cells.
المجموعة
المعرف
https://digitalrepository.uob.edu.bh/id/994599b2-af4d-4d10-9103-dd336b355fbd
مواد أخرى لنفس الموضوع