Show simple item record

dc.contributor.authorKowalczyk, Poitr
dc.contributor.authorTerzyk, A.
dc.contributor.authorGauden, P.
dc.contributor.authorFurmaniak, S.
dc.contributor.authorKaneko, K.
dc.date.accessioned2017-01-30T15:12:06Z
dc.date.available2017-01-30T15:12:06Z
dc.date.created2014-07-22T20:00:24Z
dc.date.issued2014
dc.identifier.citationKowalczyk, P. and Terzyk, A. and Gauden, P. and Furmaniak, S. and Kaneko, K. 2014. Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites. Physical Chemistry Chemical Physics. 16: pp. 11763-11769.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/44105
dc.identifier.doi10.1039/c4cp01345j
dc.description.abstract

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.

dc.publisherRoyal Society of Chemistry
dc.titleToward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites
dc.typeJournal Article
dcterms.source.volume16
dcterms.source.startPage11763
dcterms.source.endPage11769
dcterms.source.issn1463-9076
dcterms.source.titlePhysical Chemistry Chemical Physics
curtin.departmentDepartment of Applied Chemistry
curtin.accessStatusFulltext not available


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record