کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1279414 1497653 2008 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydrogen absorption in Ni and Pd: A study based on atomistic calculations
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
پیش نمایش صفحه اول مقاله
Hydrogen absorption in Ni and Pd: A study based on atomistic calculations
چکیده انگلیسی

We implemented a model at the atomistic level to simulate metal–hydrogen (Me–H) pressure–composition equilibrium isotherms and we applied it to Ni and Pd, both at the bulk and in nano-sized particles. We used potentials of the embedded atom type (EAM) to describe the interaction between atoms [Daw MS, Baskes MI. Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals. Phys Rev B 1984; 29(12): 6443–53; Angelo JE, Moody NR, Baskes MI. Trapping of hydrogen in nickel. Model Simul Mater Sci Eng 1995;3:289–307] and we performed Monte Carlo simulations to calculate the isotherms. For the bulk the simulations are sensitive to the interatomic potentials chosen. The tested potentials for Pd–H were not adequate since they did not exhibit the characteristic plateaux observed experimentally. The Ni–H potentials predicted a clear transition but at lower hydrogen pressures.For Ni and Pd nano-sized clusters our simulations predict enhanced hydrogen solubilities and vanishing plateaux when compared to the bulk. For both types of nanoparticles H atoms were segregated to the surface, but in Ni the effect was stronger.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 33, Issue 13, July 2008, Pages 3561–3565
نویسندگان
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