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Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations
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10.1063/1.2717172
/content/aip/journal/jcp/126/16/10.1063/1.2717172
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/16/10.1063/1.2717172

Figures

Image of FIG. 1.
FIG. 1.

Initial state (IS), transition state (TS), and final state (FS) of one possible MEP for the reaction on Rb(111). NEB calculations were performed using five images.

Image of FIG. 2.
FIG. 2.

As in Fig. 1 but for a second possible MEP for the reaction. NEB calculations were performed using five and ten images.

Image of FIG. 3.
FIG. 3.

As in Fig. 2 but in the presence of a coadsorbed H atom (top panels) or O atom (bottom panels) as “spectators.” NEB calculations were performed using seven images.

Image of FIG. 4.
FIG. 4.

IS, TS, and FS for the reaction on Rh(111). NEB calculations were repeated with five and seven images.

Image of FIG. 5.
FIG. 5.

Snapshots of the MEP for the reaction on Rh(111) (see text for details). Calculations were performed on a surface unit cell using seven images.

Image of FIG. 6.
FIG. 6.

Energy profile corresponding to the MEP for the reaction on Rh(111). IS is the initial state, E1 and E2 label the configurations before and after the transfer of a proton from the molecule to the O atom to form , and TS is the transition state and FS the final state.

Image of FIG. 7.
FIG. 7.

Initial state (IS), transition state (TS), and final state (FS) of two possible MEPs for the reaction on Ni(111). NEB calculations were performed using five images.

Image of FIG. 8.
FIG. 8.

As in Fig. 7 but in the presence of a coadsorbed H atom (top panels) or O atom (bottom panels) as “spectators.” NEB calculations were performed using seven images.

Image of FIG. 9.
FIG. 9.

IS, TS, and FS for the reaction on Ni(111). NEB calculations were performed with seven images.

Image of FIG. 10.
FIG. 10.

Energy diagram for the dissociation/formation barriers of OH and on Rh(111) and Ni(111) as summarized in Tables VII and VIII. Solid and dashed lines correspond to calculations on Rh(111) and Ni(111), respectively. Energy points are not in scale.

Tables

Generic image for table
Table I.

Equilibrium lattice constant , bulk modulus , magnetic moment , and relaxation of the first layer for Rh(111) and Ni(111) compared to previous theoretical calculations and corresponding experimental values.

Generic image for table
Table II.

Interatomic distance and binding energy of isolated molecules in the gas phase.

Generic image for table
Table III.

Binding energies of O, H, OH, and on Rh(111) ( coverage) in various adsorption sites, calculated using a unit cell, defined as , where is the energy of the slab covered with species X, the energy of the clean slab, and the energy of species X in the gas phase, with , H, OH, or .

Generic image for table
Table IV.

Perpendicular distances of , H, OH, and adsorbates to the plane of nearest-neighbor surface metal atoms. Also given there are the OH bond lengths for OH and and the H–O–H angle .

Generic image for table
Table V.

Binding energies of O, H, OH, and on Ni(111) in various adsorption sites, calculated using a unit cell. The binding energies are defined similarly to those in Table III.

Generic image for table
Table VI.

Binding energies of H, O, OH, and on Rh(111) in various adsorption sites. Results have been obtained using a unit cell and a lattice parameter for bulk rhodium of . Also reported in parentheses are results obtained with a lattice parameter of .

Generic image for table
Table VII.

Energy diagram for reactions on Rh(111). Values of binding energies of gas and adsorbates and energy barriers have been calculated using a unit cell. () The values of the energy barrier obtained respectively with a coadsorbed H or O atom as “spectators” are instead 1.11 and .

Generic image for table
Table VIII.

Energy diagram for reactions on Ni(111). Values of binding energies of gas and adsorbates and energy barriers have been calculated using a unit cell. The value of the energy barrier in parentheses has been obtained with a non-spin-polarized calculation. () The values of the energy barrier obtained respectively with a coadsorbed H or O atom as “spectors” are instead 1.06 and .

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/content/aip/journal/jcp/126/16/10.1063/1.2717172
2007-04-24
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/16/10.1063/1.2717172
10.1063/1.2717172
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