Combined experimental and theoretical investigation of characterization and hydrogen storage properties of Zn(II) based complex and composites

•Novel metal organic coordination complex synthesize.•Pt loaded activated carbon – metal-organic compound composites.•Experimental hydrogen storage performance of adsorbents.•Molecular simulation study of experimentally prepared materials.•Hydrogen storage simulation.

Metal organic structured coordination complex was synthesized by using Zn(II), 1,10 Phenantroline and teraphtalic acid building blocks. Then the synthesized compound have been characterized with Ft-IR, TGA/DTA/DrTGA, EA, SEM, surface area analysis and PXRD techniques. After that, the composites have been prepared with the Pt loaded activated carbon additive. Also, all the adsorbents were simulated by using Materials Studio 7.1 (MS); Amorphous Cell module and Atom volumes & Surfaces tool as a visualizer. Then hydrogen storage properties of simulated adsorbents were calculated by using the Sorption module of MS. It is found that the compound and its composites could uptake hydrogen with the capacity in 0.4–0.6 wt.% range experimentally at 77 K and 1 bar pressure while the range was 0.25–0.50 wt.% theoretically at the same conditions. Maximum hydrogen uptake have been observed by using additive free compound which was 0.594 wt.% experimentally at 77 K and 1 bar. Simulated hydrogen adsorption performances were 0.51 and 0.57 wt.% at 77 K, 1 and 100 bar respectively for additive free compound.

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