Absorption of Methoxy Radical on NiAl (100)

Figure 1 - Schematic showing methoxy radical adsorbed at hollow site (left), or at bridge site (right).

Figure 2 - Schematic showing methoxy radical adsorbed at bridge site, tipping toward hollow, and then dissociating.

Figure 3 - NiAl (100) latticce used in calculations.

Figure 4 - Side view schematic showing methoxy radical adsorbed at hollow site.

We have calculated all the thermodynamic parameters for adsorption onto Al(100), Al(110), Al(111), and NiAl(100). From these parameters we were able to infer the likely mechanisms for the dissociation of methanol on these surfaces. "Dissociation" means that the methanol is converted to methane, which then desorbs from the surface. On other surfaces, the usual reaction is for the methanol to be oxidized to methanal (formaldehyde) or even to formic acid.

I have written a program in C to simulate these reactions on a larger scale, using a so-called "scheduling" algorithm. A Java applet version is now available here.

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