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Quantum instanton evaluations of surface diffusion, interior migration, and surface-subsurface transport for H/Ni
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10.1063/1.3317475
/content/aip/journal/jcp/132/6/10.1063/1.3317475
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/6/10.1063/1.3317475

Figures

Image of FIG. 1.
FIG. 1.

A lattice model with a few Ni atoms for the circle reaction processes of hydrogen. , , , and are the abbreviations for a hcp hollow site, a fcc hollow site, a subsurface octahedral vacancy, and a subsurface tetrahedral vacancy, respectively. The black lines stand for the directions of the reaction paths. The atoms of , , and colored in orange are specially used to determine the reaction coordinate of the process .

Image of FIG. 2.
FIG. 2.

A lattice model with a few Ni atoms for the process of H diffusion in interior of bulk Ni. and are the abbreviations for an interior octahedral vacancy and an interior tetrahedral vacancy, respectively. The black lines stand for the general directions of the reaction paths. The atoms of , , and colored in orange are specially used to determine the reaction coordinate of the process .

Image of FIG. 3.
FIG. 3.

Free energy profiles with respect to the processes in Fig. 1 at 300 K. The green, the red, and the blue lines correspond to the rigid, classical, and quantized lattices, respectively.

Image of FIG. 4.
FIG. 4.

Free energy profiles with respect to the processes in Fig. 2 at 300 K. The green, the red, and the blue lines correspond to the rigid, classical, and quantized lattices, respectively.

Image of FIG. 5.
FIG. 5.

The temperature dependence of the free energies. The blue, the black, the red, and the green lines correspond to free energy profiles at 100, 200, 300, and 400 K, respectively.

Tables

Generic image for table
Table I.

Lattice structures of H/Ni systems.

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Table II.

Free energies and prefactors.

Generic image for table
Table III.

Rate constants and diffusion coefficients for H diffusion on Ni(111) surface. (Powers of 10 are in parentheses.)

Generic image for table
Table IV.

Rate constants (unit: ; powers of 10 are in parentheses) for resurfacing and subsurface processes.

Generic image for table
Table V.

Arrhenius parameters for H diffusion in interior of bulk Ni. (Powers of 10 are in parentheses.)

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/content/aip/journal/jcp/132/6/10.1063/1.3317475
2010-02-11
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum instanton evaluations of surface diffusion, interior migration, and surface-subsurface transport for H/Ni
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/6/10.1063/1.3317475
10.1063/1.3317475
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