Combined Experimental and Molecular Simulation Study on The Hydrogen Storage Properties of Cu II and Ni II Metal- Organic Compounds

Abstract

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 structu- res of inorganic compounds are determined with combined experimental and computational techniques, then, hydrogen storage abilities are investigated

Keywords

• Molecular Structure,Hydrogen Storage,Molecular Simulation Calculation

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

Abstract

A lternatif 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

Keywords

• Moleküler yapı, Hidrojen Depolama, Moleküler Simulasyon Hesaplamaları.

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