Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 124, Issue 1, Pages 822-828Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b10860
Keywords
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Funding
- Alexander von Humboldt Foundation
- International Society of Electrochemistry (ISE)
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Material screening in electrocatalysis has been spurred by the concept of volcano plots, which rely on analyzing binding energies at zero overpotential. Recently, a unifying material-screening approach was introduced by the author: the combination of first-principles calculations with a single experimental input parameter, that is, the threshold overpotential, at which the experimental Tafel slope exceeds 59 mV/dec in the respective class of materials, results in an ESSI-descriptor activity map. Therein, besides the analysis of binding energies, also the applied overpotential, decisive reaction intermediate, rate-determining reaction step, and electrochemical-step symmetry index (ESSI) are accounted for. On the example of the oxygen evolution reaction over RuO2(110) surfaces, the two different frameworks are compared: while the conventional volcano method relies on a rough screening of the parameter space, as possibly promising surface configurations could be overlooked, the concept of ESSI-descriptor activity maps accounts for a more thorough sorting of electrode materials.
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