Göksel Özkan, Dursun Ali Köse, Abdurrahman Asan, Zeynel Öztürk

Cu(II) Ve Ni(II) Metal-Organik Bileşiklerin Hidrojen Depolama Özellikleri Deneysel ve Moleküler Simulasyon Çalışmaları

Alternatif depolayıcılar geliştirme amacıyla yeni metal-organik bileşikler sentezlenmiş, karakterize edilmiş ve hidrojen depolama özellikleri belirlenmiştir. Öncelikle, bileşikler sentezlenmiş ve sonra, termal, FTIR, katı-UV ve toz-XRD deneysel analiz teknikleri kullanılarak moleküler yapıları karakterize edilmiştir. Daha sonra, kristal yapıları teorik hesaplamalarla çözümlenmiştir. Sonuç olarak, bileşiklerin simule edilmiş hidrojen depolama performansları 77 K ve 1 bar basınçta kütlece % 1’in altındayken aynı sıcaklık ve 100 bar basınçta kütlece % 3.62 ve 0.64’tür. Sonuç olarak, inorganik bileşiklerin kristal yapıları aynı zamanda teorik ve deneysel olarak belirlenmiş, sonrasında hidrojen depolama yetenekleri araştırılmıştır.

Combined Experimental and Molecular Simulation Study on The Hydrogen Storage Properties of Cu(II) and Ni(II) MetalOrganic Compounds

For the purpose of investigating alternative adsorbents, new metal-organic compounds were synthesized, characterized and examined for their hydrogen storage capabilities. First, the compounds were synthesized and then the molecular structures of the compounds were determined experimentally by using thermal, FT-IR, solid-UV and powder-XRD analysis. Then, the crystal structures were solved using theoretical calculations. At last, the simulated maximum hydrogen storage capacities of the compounds were 3.62 and 0.64 wt. % at 77 K and 100 bars, while the numbers less than 0.1 wt. % for 1 bar and same temperature. In brief, crystal structures of inorganic compounds are determined with combined experimental and computational techniques, then, hydrogen storage abilities are investigated.

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