Pd_<0.75>Ag_<0.25>(111)表面における水素原子の振る舞い

概要

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In this work, we calculate the adiabatic potential energy for the hydrogen atom on the Pd0.75Ag0.25(111) surface and in the subsurface using the first principles calculations based on the density functional theory. Moreover, we discuss the difference between the behaviors of the hydrogen atom on the Pd(111) and the Pd0.75Ag0.25(111) surfaces by comparing the calculated potential energies. The results show that the potential energy minimum and an energy barrier for the hydrogen atom absorption into the bulk of the Pd0.75Ag0.25(111) are lower than for the Pd(111) surface. It is shown that the potential energy rises when the hydrogen atom is located at a site where the nearest neighbor atoms include Ag atoms. In addition, the potential energy values Pd(111) surface and in the subsurface with lattice constant same as Pd0.75Ag0.25(111), show that the decreasing of the potential energy caused by Ag alloying of the Pd(111) surface and is attributed to the increase of the lattice constant.
日本真空協会の論文
2007-06-20