Effect of boron substitution on hydrogen storage capacity of Li and Ti decorated naphthalene. (14th September 2017)

• Record Type: Journal Article
• Authors: Kalamse, Vijayanand; Tavhare, Priyanka; Deshmukh, Amol; Krishna, Rahul; Titus, Elby; Chaudhari, Ajay
• Is Part Of: International journal of hydrogen energy. Volume 42:Number 37(2017)
• Page Start: 23716
• Page End: 23722
• Publication Date: 2017-09-14
• Subjects: Boron substituted naphthalene -- Hydrogen storage -- Desorption temperature -- ADMP molecular dynamics; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2017.02.107
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: Interaction of molecular hydrogen with Li and Ti doped boron substituted naphthalene viz. C6 B4 H8 Ti2 and C6 B4 H8 Li2 has been studied using density functional theory (DFT) method. The C6 B4 H8 Li2 complex can interact with maximum of four hydrogen molecules, whereas three H2 molecules are adsorbed on C10 H8 Li2 complex. The C6 B4 H8 Ti2 complex can interact with maximum of eight hydrogen molecules. The gravimetric hydrogen uptake capacity of C6 B4 H8 Ti2 and C6 B4 H8 Li2 complex is found to be 6.85 and 5.55 wt % respectively, which is higher than that of unsubstituted C10 H8 Ti2 and C10 H8 Li2 complexes. The boron substitution has significantly affected the hydrogen adsorption energies. The H2 adsorption energy and Gibb's free energy corrected H2 adsorption energy are found to be more prominent after boron substitution. The C6 B4 H8 Ti2 and C6 B4 H8 Li2 complexes are more stable than the respective unsubstituted C10 H8 Ti2 and C10 H8 Li2 complexes due to their higher binding energies. According to the atom-centered density matrix propagation (ADMP) molecular dynamics simulations C6 B4 H8 Li2 complex retain not a single adsorbed hydrogen molecule during the simulation at room temperature, whereas five hydrogen molecules at 300 K and eight at 100 K are remain absorbed on C6 B4 H8 Ti2 complex. The C6 B4 H8 Ti2 complex is found to be more promising material for hydrogen storage than C10 B4 H8 Li2 . Highlights: Boron substitution effect on H2 uptake capacity of Li/Ti decorated naphthalene. Increase in H2 uptake capacity after boron substitution. Gravimetric H2 uptake capacity of C6 B4 H8 Ti2 and C6 B4 H8 Li2 is 6.85 and 5.55 wt %. C6 B4 H8 Ti2 complex is more promising material for hydrogen storage than C10 B4 H8 Li2 .