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• W2004648910 abstract "We have carried out first-principles calculations of H adsorption on Pd(211) using density-functional theory with the generalized gradient approximation in the plane-wave basis to find out that the most preferred is the threefold hollow site on the terrace of Pd(211) with an adsorption energy of $0.52phantom{rule{0.3em}{0ex}}mathrm{eV}$: the hcp and fcc sites being almost energetically equally favorable. For subsurface H adsorption on Pd(211), the octahedral site with an adsorption energy of $0.19phantom{rule{0.3em}{0ex}}mathrm{eV}$ is slightly more favorable than the tetrahedral site $(0.18phantom{rule{0.3em}{0ex}}mathrm{eV})$. Our calculated activation energy barrier for H to diffuse from the preferred surface site to the subsurface one on Pd(211) is $0.33phantom{rule{0.3em}{0ex}}mathrm{eV}$, as compared with $0.41phantom{rule{0.3em}{0ex}}mathrm{eV}$ on Pd(111). Thus, there is an enhancement of the probability of finding subsurface hydrogen in Pd(211). Additionally, we find the diffusion barriers for H on the terraces of Pd(211) to be $0.11phantom{rule{0.3em}{0ex}}mathrm{eV}$, while that along the step edge to be only $0.05phantom{rule{0.3em}{0ex}}mathrm{eV}$ and that within the second layer (subsurface) to be $0.15phantom{rule{0.3em}{0ex}}mathrm{eV}$." @default.
• W2004648910 created "2016-06-24" @default.
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• W2004648910 date "2007-04-06" @default.
• W2004648910 modified "2023-09-25" @default.
• W2004648910 title "Adsorption and diffusion of hydrogen on Pd(211) and Pd(111): Results from first-principles electronic structure calculations" @default.
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• W2004648910 doi "https://doi.org/10.1103/physrevb.75.155405" @default.
• W2004648910 hasPublicationYear "2007" @default.
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