Abstract
Density functional theory investigation is performed to understand the underlying mechanism of hydrogen adsorption in the MOF-5 by using for first time the connector structure. The analysis of chemical bonds of the connector's atoms shows a good agreement between experimental and theoretical results. In particular, we show that this material has a desorption temperature of 115 K and an initial hydrogen storage capacity around 1.57 wt% which are close to the experimental values. We consider the coupling-energy mechanism to explore the most stable configurations in multiple adsorption sites namely metallic, carboxylic and cyclic sites. Three orientations which are vertical, horizontal and sloping are taking into account. The results show that the metallic and cyclic sites are more stable for multiple hydrogen molecule storage and the system reaches 4.57 wt% as a gravimetric storage capacity which is located in the interval 4.50–5.20 wt% found experimentally. In addition, the desorption temperature is improved significantly.
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