Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites
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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.
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Furmaniak, S.; Terzyk, A.; Kowalczyk, Piotr; Kaneko, K.; Gauden, P. (2013)Using realistic models of single-walled carbon nanohorns and their single-walled carbon nanotube counterparts, we study the equilibrium separation of CO2–CH4 mixtures near ambient operating conditions by using molecular ...
Terzyk, A.; Gauden, P.; Furmaniak, S.; Kowalczyk, Piotr (2012)We present first MD simulation results of C60 adsorption inside a single-walled carbon nanohorn. The assumed carbon nanohorn model and the values of the force field parameters lead to relatively good agreement between ...
The first atomistic modelling-aided reproduction of morphologically defective single walled carbon nanohornsFurmaniak, S.; Terzyk, A.; Kaneko, K.; Gauden, P.; Kowalczyk, Piotr; Itoh, T. (2013)A new modelling-aided approach for the atomistic model of single walled carbon nanohorn (SWNH) creation is presented, based on experimental evidence, on realistic potential of carbon–carbon interactions and on molecular ...