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I'm new to the topic of electrocatalysis so I have a few questions. Also, I don't have much knowledge about thermodynamics, but I will try to ask anyway.

I'm looking for a material to catalyze the Hydrogen Evolution Reaction for $\ce{H2}$ production. So, for pure metals we have the Volcano curve: volcano curve

Then, with this curve, I found in literature that we can mix metals from the different branches (positive and negative slopes) and get a new alloy with an intermediate M-H energy strength (which is desirable to improve the catalyst activity.)

But, I want to know if there exists the same curve (and the same logic) for metal oxides, because I need to predict if an alloy of rhenium oxides with copper oxides are going to be a better catalyst than only rhenium oxides.

Is there some method of theory to predict this before going to the lab and doing some experiments?

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  • $\begingroup$ Presence of Titanium on this diagram is hilarious. It's good there is no aluminium here, or I'd laughed my ass off. $\endgroup$ – permeakra Apr 20 '16 at 7:09
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You can use a similar, DFT-based approach to estimating the electrocatalytic activity of oxides, as has been done with the oxygen evolution reaction, but since most oxides are not stable at reducing conditions present in HER, there's not as much literature on that particular material-reaction pairing. As an aside, a popular theory of metal-adsorbate bond formation, the d-band model was formulated specifically for metals, so the question as to whether or not there's a model with comparable simplicity that includes oxides (or other binary compounds) is still somewhat of an open question.

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