Hydrogen Adsorption on Li+ and Na+ Decorated Coronene and Corannulene: DFT, SAPT0, and IGM Study

Authors I.K. Petrushenko

Irkutsk National Research Technical University, 83 Lermontov St., 664074 Irkutsk, Russia

Е-mail igor.petrushenko@istu.edu
Issue Volume 12, Year 2020, Number 4
Dates Received 27 April 2020; revised manuscript received 15 August 2020; published online 25 August 2020
Citation I.K. Petrushenko, J. Nano- Electron. Phys. 12 No 4, 04013 (2020)
DOI https://doi.org/10.21272/jnep.12(4).04013
PACS Number(s) 31.15.E –, 61.46. + w, 79.60.Jv, 68.65. − k, 81.05.ue
Keywords Coronene, Corannulene, Hydrogen (20) , DFT (34) , Adsorption (9) .

The novel systems for hydrogen storage are of importance for the contemporary energetics. In this paper, we investigate hydrogen adsorption on planar (coronene) and bent (corannulene) adsorbent models by means of DFT-D3 and SAPT0 calculations. We also use the ‘decoration’ of the adsorbents with M (M = Li, Na) cations to improve H2 uptake. It was founded that corannulene adsorbs Li and Na cations almost equally compared with coronene. However, hydrogen adsorption is much more pronounced in the case of corannulene. Thus, for instance, adsorption energies (Ea) for the 1st and 4th H2 molecules adsorbed on Li+@coronene and Li+@corannulene are – 4.387, – 1.336 kcal/mol and – 5.047, – 3.477 kcal/mol, respectively. We also employ the independent gradient model (IGM) method to visualize interacting regions between cations, hydrogen and studied adsorbents. We accurately show the strong interactions between M+ and the adsorbent molecules as well as the weak ones between H2 and studied cations. The present results should provide in-depth analysis of the fundamentals of hydrogen storage using M+-decorated polyaromatic hydrocarbons.

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