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Surface-termination-dependent Pd bonding and aggregation of nanoparticles on LaFeO3 (001)
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10.1063/1.4798636
/content/aip/journal/jcp/138/14/10.1063/1.4798636
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4798636

Figures

Image of FIG. 1.
FIG. 1.

The top view and side view of a single Pd atom deposited on OI site of LaO-terminated (a) and (c) and OH site of FeO2-terminated (b) and (d) surfaces, respectively. The red small, brown middle, gold-yellow middle, and grey-green large balls are O, Fe, La, and Pd atoms, respectively.

Image of FIG. 2.
FIG. 2.

The charge density difference (Δρ = ρPd/LFOLFOPd) of a single Pd atom deposited on the OI and OH sites of LaO-terminated (a) and (c) and FeO2-terminated (b) and (d) LaFeO3 (001) surfaces, respectively. (a) and (b) are the top view of the 3D isosurface with the increment level of 0. 002 e3; the yellow and the grey-blue represent the positive and negative charge, respectively. (c) and (d) are the Pd centered (010) and (110) sliced charge density difference, where the solid and dashed lines represent the electron accumulation and depletion, respectively.

Image of FIG. 3.
FIG. 3.

The side view of a 8-atom monolayer deposited on (a) LaO-terminated and (b) FeO2-terminated surfaces and a 14-atom sub-nanometer cluster deposited on (c) LaO-terminated and (d) FeO2-terminated surfaces, respectively.

Image of FIG. 4.
FIG. 4.

The energy profile of a single Pd atom migration on the LaO- and FeO2-terminated surfaces, where the total energies of Pd on OI and OH sites are the references, respectively.

Image of FIG. 5.
FIG. 5.

(a) Simulation snapshots for the evolution of Pd agglomeration on the LaO-terminated LaFeO3 (001) surface at 1200 K. (b) STEM image of a small Pd particle found on the surface of Pd-doped LaFeO3 (001) following a reduction treatment (hydrogen partial pressure p = 0.1 atm) at 1073 K for 1 h.

Image of FIG. 6.
FIG. 6.

(a) Simulation snapshots for the evolution of Pd agglomeration on the FeO2-terminated LaFeO3 (001) surface at 1200 K. (b) STEM image with corresponding XEDS maps from a Pd/LaFeO3 (001) film following an oxidation treatment (oxygen partial pressure p = 0.2 atm) at 1073 for 1 h. The line scans indicated on the images correspond to the two elemental traces accompanying the images.

Tables

Generic image for table
Table I.

The binding energies EBE = [E(LaFeO3) + n × E(Pd) – E(Pdn/LaFeO3)]/n, cohesive energies Ecoh = [n × E(Pd) – E(Pdn)]/n, and adhesion energies Eadh = (EBE – Ecoh) or Eadh = [E(LaFeO3) + E(Pdn) – E(Pdn/LaFeO3)]/n of Pd adatoms on LaO- and FeO2-terminated LaFeO3 (001) surfaces.

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/content/aip/journal/jcp/138/14/10.1063/1.4798636
2013-04-09
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Surface-termination-dependent Pd bonding and aggregation of nanoparticles on LaFeO3 (001)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4798636
10.1063/1.4798636
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