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Hydrogen charge density

Here, and Lj are local indices having the form shown in Eq. (5), where lo is a constant characterizing the ith atom (in some cases the atom valence can be used to this end), Nh is the number of attached hydrogen atoms and is the charge density calculated by some fast method such as the Marsili-Gasteiger charge calculation method [7]. [Pg.295]

FIG. 5 (a) Oxygen (full) and hydrogen (dashed) density profiles, (b) Charge density... [Pg.360]

The charge density corresponding to hydrogen adsorption on the free Pt sites is... [Pg.214]

Then, the maximum adatom charge density corresponding to full blockage of hydrogen adsorption is... [Pg.214]

Since in many cases it is not possible to unambiguously separate hydrogen from anion adsorption processes, it is convenient to write another equation similar to (7.7) for the charge density corresponding to anion adsorption on the free Pt sites ... [Pg.214]

According to (7.8) and (7.12), the stoichiometry (m/n) can be extracted from the slope of the plots of adatom charge density versus hydrogen (or hydrogen plus anion) charge density. Some representative plots are shown in Fig. 7.3. The conclusions extracted from this kind of analysis are summarized in Tables 7.1 and 7.2 for Pt(l 11) and Pt(lOO) modified surfaces, respectively. The extension of this analysis... [Pg.215]

Figure 7.3 Plot of the platinum (hydrogen plus anion) charge density versus the charge density associated with the adatom redox process (Bi or Te, as indicated) on a Pt(l 11) electrode in 0.5 M H2SO4 solution. Straight lines represent the expected behavior for the stoichiometry indicated in the figure. Figure 7.3 Plot of the platinum (hydrogen plus anion) charge density versus the charge density associated with the adatom redox process (Bi or Te, as indicated) on a Pt(l 11) electrode in 0.5 M H2SO4 solution. Straight lines represent the expected behavior for the stoichiometry indicated in the figure.
Flensburg, C., Larsen, S. and Stewart, R.F. (1995) Experimental charge density study ofmethylam-monium hydrogen succinate monohydrate. A salt with a very short O-H-O hydrogen bond,. /. Phys. Chem., 99, 10130-10141. [Pg.35]

Feil, D. (1991) X-ray diffraction and charge distribution application to the electron density distribution in the hydrogen bond, In TheApplication of Charge Density Research to Chemistry and Drug Design, Jeffrey, G.A. and Piniella, J.F. (Eds.), NATO ASI Series B250, Plenum Press, New York. [Pg.123]

See other pages where Hydrogen charge density is mentioned: [Pg.214]    [Pg.96]    [Pg.214]    [Pg.96]    [Pg.894]    [Pg.1824]    [Pg.101]    [Pg.123]    [Pg.150]    [Pg.223]    [Pg.28]    [Pg.128]    [Pg.20]    [Pg.27]    [Pg.361]    [Pg.364]    [Pg.372]    [Pg.151]    [Pg.252]    [Pg.375]    [Pg.391]    [Pg.134]    [Pg.685]    [Pg.395]    [Pg.268]    [Pg.269]    [Pg.271]    [Pg.231]    [Pg.237]    [Pg.668]    [Pg.423]    [Pg.29]    [Pg.44]    [Pg.664]    [Pg.672]    [Pg.391]    [Pg.212]    [Pg.647]    [Pg.151]    [Pg.157]    [Pg.333]    [Pg.67]    [Pg.70]   
See also in sourсe #XX -- [ Pg.269 ]



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Hydrogen charging

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