Effect of boron substitution on hydrogen storage capacity of Li and Ti decorated naphthalene
| Autor: | Priyanka Tavhare, Vijayanand Kalamse, Elby Titus, Rahul Krishna, Amol Deshmukh, Ajay Chaudhari |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Hydrogen
Renewable Energy Sustainability and the Environment Inorganic chemistry Binding energy Energy Engineering and Power Technology chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Crystallography Hydrogen storage chemistry.chemical_compound Fuel Technology Adsorption chemistry Molecule Density functional theory 0210 nano-technology Boron Naphthalene |
| Zdroj: | International Journal of Hydrogen Energy. 42:23716-23722 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2017.02.107 |
| Popis: | Interaction of molecular hydrogen with Li and Ti doped boron substituted naphthalene viz. C 6 B 4 H 8 Ti 2 and C 6 B 4 H 8 Li 2 has been studied using density functional theory (DFT) method. The C 6 B 4 H 8 Li 2 complex can interact with maximum of four hydrogen molecules, whereas three H 2 molecules are adsorbed on C 10 H 8 Li 2 complex. The C 6 B 4 H 8 Ti 2 complex can interact with maximum of eight hydrogen molecules. The gravimetric hydrogen uptake capacity of C 6 B 4 H 8 Ti 2 and C 6 B 4 H 8 Li 2 complex is found to be 6.85 and 5.55 wt % respectively, which is higher than that of unsubstituted C 10 H 8 Ti 2 and C 10 H 8 Li 2 complexes. The boron substitution has significantly affected the hydrogen adsorption energies. The H 2 adsorption energy and Gibb's free energy corrected H 2 adsorption energy are found to be more prominent after boron substitution. The C 6 B 4 H 8 Ti 2 and C 6 B 4 H 8 Li 2 complexes are more stable than the respective unsubstituted C 10 H 8 Ti 2 and C 10 H 8 Li 2 complexes due to their higher binding energies. According to the atom-centered density matrix propagation (ADMP) molecular dynamics simulations C 6 B 4 H 8 Li 2 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 C 6 B 4 H 8 Ti 2 complex. The C 6 B 4 H 8 Ti 2 complex is found to be more promising material for hydrogen storage than C 10 B 4 H 8 Li 2 . |
| Databáze: | OpenAIRE |
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