Full metadata record
DC Field | Value | Language |
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dc.contributor.author | Srinivasadesikan, V. | en_US |
dc.contributor.author | Raghunath, P. | en_US |
dc.contributor.author | Lin, M. C. | en_US |
dc.date.accessioned | 2015-12-02T02:59:13Z | - |
dc.date.available | 2015-12-02T02:59:13Z | - |
dc.date.issued | 2015-06-01 | en_US |
dc.identifier.issn | 1610-2940 | en_US |
dc.identifier.uri | http://dx.doi.org/10.1007/s00894-015-2686-1 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/127920 | - |
dc.description.abstract | Lithiation of TiO2 has been shown to enhance the storage of hydrogen up to 5.6 wt% (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 11.097x7.655 angstrom(2) surface area. Adsorption energies have been calculated for different Li atoms (1-14) on the surface. A maximumof 13 Li atoms can be accommodated on the surface at two bridged O, Ti-O, and Ti atom adsorption sites, with 83 kcal 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 27 kcal mol(-1) energy barrier. The predicted adsorption energies for H-2 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 7.6 kcal mol(-1), respectively. The values decrease rapidly with additional H-2 co-adsorbed on the lithiated surfaces; the maximum H-2 adsorption on the 9LiTiO(2)(a) surface was estimated to be only 0.32 wt% under 100 atm H-2 pressure at 77 K. The result of Bader charge analysis indicated that the reduction of Ti occurred depending on the Li atoms covered on the TiO2 surface. | en_US |
dc.language.iso | en_US | en_US |
dc.subject | Anatase | en_US |
dc.subject | DFT plus U | en_US |
dc.subject | Hydrogen storage | en_US |
dc.subject | Lithiation | en_US |
dc.subject | TiO2(101) | en_US |
dc.subject | VASP | en_US |
dc.title | Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1007/s00894-015-2686-1 | en_US |
dc.identifier.journal | JOURNAL OF MOLECULAR MODELING | en_US |
dc.citation.volume | 21 | en_US |
dc.contributor.department | 應用化學系 | zh_TW |
dc.contributor.department | Department of Applied Chemistry | en_US |
dc.identifier.wosnumber | WOS:000355953200021 | en_US |
dc.citation.woscount | 0 | en_US |
Appears in Collections: | Articles |