We have performed an ab initio and density functional theory study of the hydrogen adsorption on a lithium (Li)-decorated pentalene (CHLi) complex. The CHLi complex can interact with a maximum of two hydrogen molecules with a H uptake capacity of 3.36 wt%. The effect of the number and position of boron atom substitution in the CHLi complex on the H uptake capacity is also studied. Two and four carbon atoms are substituted by boron atoms in the CHLi complex. Two different structures are considered for each of the two and four boron atom substitutions. It is found that boron substitution in the CHLi complex enhances the binding energy of Li to the substrate. Four boron atom substitution at different positions also affects the H uptake capacity. The two structures of two boron-substituted complexes (CBHLi) show the same H uptake capacity viz. 6.63 wt%. Unlike the two boron-substituted complexes, two different structures of the four boron-substituted complexes (CBHLi) show different H uptake capacity which is found to be 9.81 wt% and 6.76 wt%. The temperature and pressure range for energetically favourable H adsorption on these complexes is predicted using the Gibbs free energy corrected H adsorption energy. Various interaction energies are calculated for all the maximum H-adsorbed complexes using the many-body analysis approach. The H desorption temperature for these complexes is predicted using the Van't Hoff equation and is found to be in the range of 25 K to 115 K. Molecular dynamics simulations for all these complexes are performed which show that these complexes can not bind a single H molecule at ambient conditions during the simulations. However, H adsorption on these complexes is energetically favourable at low temperature.
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