Metal-decorated carbon-doped BN fullerenes as highly efficient materials for solid-state hydrogen storage: insights from DFT calculations
Qamar AbuhassanDepartment of Pharmaceutics and Pharmaceutical Technology, School of Pharmacy, University of Jordan, Amman, 11942, JordanLuma Hussain SalehDepartment of Anesthesia Techniques, Health and Medical Techniques College, Alnoor University, Mosul, IraqG. PadmaPriyaDepartment of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, IndiaSubhashree RayDepartment of Biochemistry, IMS and SUM Hospital, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, Odisha, 751003, IndiaAmrita PalDepartment of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, IndiaRenu SharmaDepartment of Chemistry, University Institute of Sciences, Chandigarh University, Mohali, Punjab, IndiaArofat InkhonovaThe Department of Pharmaceutical and Chemistry, Alfraganus University, Tashkent, 100190, UzbekistanAzam Nurilloevich ZoyidovKimyo International University in Tashkent, Shota Rustaveli str. 156, Tashkent, 100121, UzbekistanSania IbragimovaNational Research University TIIAME, Kori Niyoziy 39, Tashkent, 100000, UzbekistanVaragunapandiyan NatarajanDepartment of chemical Engineering, College of Engineering, King Khalid University, Abha, Saudi ArabiaSaiful IslamCivil Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia
ABI
Аннотация
DFT shows metal-decorated carbon-doped B 12 N 12 fullerenes store H 2 :Li 8 @B 12 C 12 (12.7%) and Sc 4 @B 12 C 12 (6.6%), with desorption at 263–349 K.
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