Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites
Literature Information
Piotr Kowalczyk, Artur P. Terzyk, Piotr A. Gauden, Sylwester Furmaniak, Katsumi Kaneko
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.
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