Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen
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| 008 | 210128e20150601xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2686-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2686-1 | ||
| 245 | 0 | 0 | |a Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen |h [Elektronische Daten] |c [V. Srinivasadesikan, P. Raghunath, M. Lin] |
| 520 | 3 | |a Lithiation of TiO2 has been shown to enhance the storage of hydrogen up to 5.6wt% (Hu et al. J Am Chem Soc 128:11740-11741, 2006). The mechanism for the process is still unknown. In this work we have carried out a study on the adsorption and diffusion of Li atoms on the surface and migration into subsurface layers of anatase (101) by periodic density functional theory calculations implementing on-site Coulomb interactions (DFT+U). The model consists of 24 [TiO2] units with 11.097 × 7.655Å2 surface area. Adsorption energies have been calculated for different Li atoms (1-14) on the surface. A maximum of 13 Li atoms can be accommodated on the surface at two bridged O, Ti-O, and Ti atom adsorption sites, with 83kcal mol−1 adsorption energy for a single Li atom adsorbed between two bridged O atoms from where it can migrate into the subsurface layer with 27kcal mol−1 energy barrier. The predicted adsorption energies for H2 on the lithiated TiO2 (101) surface with 1-10 Li atoms revealed that the highest adsorption energies occurred on 1-Li, 5-Li, and 9-Li surfaces with 3.5, 4.4, and 7.6kcal mol−1, respectively. The values decrease rapidly with additional H2 co-adsorbed on the lithiated surfaces; the maximum H2 adsorption on the 9Li-TiO2(a) surface was estimated to be only 0.32wt% under 100atm H2 pressure at 77K. The result of Bader charge analysis indicated that the reduction of Ti occurred depending on the Li atoms covered on the TiO2 surface. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Anatase |2 nationallicence | |
| 690 | 7 | |a DFT+U |2 nationallicence | |
| 690 | 7 | |a Hydrogen storage |2 nationallicence | |
| 690 | 7 | |a Lithiation |2 nationallicence | |
| 690 | 7 | |a TiO2(101) |2 nationallicence | |
| 690 | 7 | |a VASP |2 nationallicence | |
| 700 | 1 | |a Srinivasadesikan |D V. |u Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, 300, Hsinchu, Taiwan |4 aut | |
| 700 | 1 | |a Raghunath |D P. |u Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, 300, Hsinchu, Taiwan |4 aut | |
| 700 | 1 | |a Lin |D M. |u Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, 300, Hsinchu, Taiwan |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-10 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2686-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2686-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Srinivasadesikan |D V. |u Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, 300, Hsinchu, Taiwan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Raghunath |D P. |u Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, 300, Hsinchu, Taiwan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lin |D M. |u Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, 300, Hsinchu, Taiwan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-10 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | ||