Document Detail

Toward in silico modeling of palladium-hydrogen-carbon nanohorn nanocomposites.
MedLine Citation:
PMID:  24817487     Owner:  NLM     Status:  Publisher    
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 of Pd81 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.
Piotr Kowalczyk; Artur P Terzyk; Piotr A Gauden; Sylwester Furmaniak; Katsumi Kaneko
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-5-9
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2014 May 
Date Detail:
Created Date:  2014-5-12     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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