Ti-doped B/N substituted benzene complexes for hydrogen storage: A comparison
| Autor: | Ajay Chaudhari, Priyanka Tavhare |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Mechanical Engineering Doping chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Hydrogen storage Crystallography Adsorption chemistry Mechanics of Materials Ab initio quantum chemistry methods Molecule General Materials Science Molecular orbital 0210 nano-technology Benzene Boron |
| Zdroj: | Materials Letters. 244:104-107 |
| ISSN: | 0167-577X |
| DOI: | 10.1016/j.matlet.2019.02.054 |
| Popis: | Structural, electronic and hydrogen storage properties of Ti-doped boron(B)/nitrogen(N) substituted benzene complexes are studied and compared with Ti-doped benzene (BTi) complex using ab initio calculations. The H2 uptake capacity is increased and decreased for B-substituted BTi (BBTi) and N-substituted BTi (BNTi) complexes respectively than that for BTi complex. However, H2 molecules interact more strongly with BNTi than BTi and BBTi complexes. The BBTi is an electron deficient structure and accepts an additional electron which is responsible for the adsorption of one extra H2 molecule than BTi and BNTi complexes. More number of states are introduced above the highest occupied molecular orbitals after B-substitution than N-substitution. The charge on Ti in BBTi is more positive than BTi and BNTi complexes. There is a Kubas type interaction between adsorbed H2 molecules and Ti atom for all the complexes. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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