title: Toward in silico modeling of palladium-hydrogen-carbon nanohorn nanocomposites.
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 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.
authors.affiliation: Nanochemistry Research Institute, Department of Chemistry, Curtin University of Technology, P.O. Box U1987, Perth, 6845 Western Australia, Australia. Piotr.Kowalczyk@curtin.edu.au.
authors.forename: Piotr
authors.initials: P
authors.lastname: Kowalczyk
authors.forename: Artur P
authors.initials: AP
authors.lastname: Terzyk
authors.forename: Piotr A
authors.initials: PA
authors.lastname: Gauden
authors.forename: Sylwester
authors.initials: S
authors.lastname: Furmaniak
authors.forename: Katsumi
authors.initials: K
authors.lastname: Kaneko