Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites
We present the first in silico modeling of the Pd–H-single-walled carbon nanohorn nanocomposites. Temperature-quench Monte Carlo simulations are used to generate the most stable morphologies ofPd81 clusters (cluster sizes of ~2 nm) deposited inside the morphologically defective single-walled carbon...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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Royal Society of Chemistry
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/44105 |
| _version_ | 1848756902256705536 |
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| author | Kowalczyk, Poitr Terzyk, A. Gauden, P. Furmaniak, S. Kaneko, K. |
| author_facet | Kowalczyk, Poitr Terzyk, A. Gauden, P. Furmaniak, S. Kaneko, K. |
| author_sort | Kowalczyk, Poitr |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We present the first in silico modeling of the Pd–H-single-walled carbon nanohorn nanocomposites. Temperature-quench Monte Carlo simulations are used to generate the most stable morphologies ofPd81 clusters (cluster sizes of ~2 nm) deposited inside the morphologically defective single-walled carbon nanohorns (S. Furmaniak, A. P. Terzyk, K. Kaneko, P. A. Gauden, P. Kowalczyk, T. Itoh, Phys.Chem. Chem. Phys., 2013, 15, 1232–1240). The optimized Pd81-single-walled carbon nanohorn nanocomposites are next used in calculating the H binding energy distributions at 300 K. The most stable positions of H impurity in confined Pd81 clusters are identified, showing subsurface character of H absorption from the dilute H2 gas at 300 K. The H binding energy distribution on the Pd(100) open surface at 300 K is computed and compared with those corresponding to Pd81–single-walled carbon nanohorn nanocomposites. Finally, the impact of the Pd–H short-range order on the H binding energy is explored and critically discussed. |
| first_indexed | 2025-11-14T09:19:34Z |
| format | Journal Article |
| id | curtin-20.500.11937-44105 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:19:34Z |
| publishDate | 2014 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-441052017-09-13T14:03:55Z Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites Kowalczyk, Poitr Terzyk, A. Gauden, P. Furmaniak, S. Kaneko, K. We present the first in silico modeling of the Pd–H-single-walled carbon nanohorn nanocomposites. Temperature-quench Monte Carlo simulations are used to generate the most stable morphologies ofPd81 clusters (cluster sizes of ~2 nm) deposited inside the morphologically defective single-walled carbon nanohorns (S. Furmaniak, A. P. Terzyk, K. Kaneko, P. A. Gauden, P. Kowalczyk, T. Itoh, Phys.Chem. Chem. Phys., 2013, 15, 1232–1240). The optimized Pd81-single-walled carbon nanohorn nanocomposites are next used in calculating the H binding energy distributions at 300 K. The most stable positions of H impurity in confined Pd81 clusters are identified, showing subsurface character of H absorption from the dilute H2 gas at 300 K. The H binding energy distribution on the Pd(100) open surface at 300 K is computed and compared with those corresponding to Pd81–single-walled carbon nanohorn nanocomposites. Finally, the impact of the Pd–H short-range order on the H binding energy is explored and critically discussed. 2014 Journal Article http://hdl.handle.net/20.500.11937/44105 10.1039/c4cp01345j Royal Society of Chemistry restricted |
| spellingShingle | Kowalczyk, Poitr Terzyk, A. Gauden, P. Furmaniak, S. Kaneko, K. Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites |
| title | Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites |
| title_full | Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites |
| title_fullStr | Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites |
| title_full_unstemmed | Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites |
| title_short | Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites |
| title_sort | toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites |
| url | http://hdl.handle.net/20.500.11937/44105 |