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Chemistry at corners and edges: Generation and adsorption of H atoms on the surface of MgO nanocubes
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10.1063/1.1997108
/content/aip/journal/jcp/123/6/10.1063/1.1997108
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/6/10.1063/1.1997108

Figures

Image of Scheme 1.
Scheme 1.
Image of FIG. 1.
FIG. 1.

(a) EPR spectrum of electron centers formed after UV irradiation of MgO nanocubes. Traces (b) and (c) are simulated spectra of the two color center species F(1) and F(2), respectively.

Image of FIG. 2.
FIG. 2.

EPR spectra of electron centers generated by UV irradiation (a) and generated after the reaction of UV preirradiated samples with (b). (c) Difference between spectra (b) and (a). (d) Simulated trace of spectrum (c).

Image of FIG. 3.
FIG. 3.

In the course of the homolytic splitting process [Schemes 1(c)–1(e)], one of the H atoms binds to the corner and converts it effectively into a four-coordinated anion. The other H atom is released and adsorbs at certain surface sites to form centers. Discussed configurations of centers are (a) the configuration with adsorbed at a site, (b) configuration with adsorbed at a site, (c) adsorbed at a distant three-coordinated oxygen site , and (d) adsorbed at a distant five-coordinated oxygen site .

Tables

Generic image for table
Table I.

Measured -tensor components and hyperfine coupling constants of electron centers on the surface of MgO nanocubes.

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Table II.

H-atom adsorption energies and ionization potentials, excitation energies , and oscillator strengths calculated for different types of centers on MgO surface sites.

Generic image for table
Table III.

Isotropic parts of the hyperfine interaction of unpaired electrons with , , and calculated for different types of centers on MgO surface sites. Notations , , , , , and refer to atoms for each center, as shown in Fig. 3.

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/content/aip/journal/jcp/123/6/10.1063/1.1997108
2005-08-18
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Chemistry at corners and edges: Generation and adsorption of H atoms on the surface of MgO nanocubes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/6/10.1063/1.1997108
10.1063/1.1997108
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