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Published on: December 4, 2017
Pattern recognition correlating materials properties of the elements to their kinetics for the hydrogen evolution
Kevin C Leonard1, Allen J Bard
1Center for Electrochemistry, Department of Chemistry and Biochemistry, University of Texas at Austin , Austin, Texas 78712, United States.
Journal of the American Chemical Society
|September 26, 2013
Summary
This study found that melting point and bulk modulus strongly correlate with hydrogen evolution reaction kinetics. These material properties offer a more robust prediction than the d-band center for catalyst performance.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- The hydrogen evolution reaction (HER) is crucial for clean energy technologies.
- Predicting catalyst performance for HER is essential for efficient material design.
- Existing methods often rely on complex electronic structure calculations.
Purpose of the Study:
- To investigate correlations between elemental material properties and HER kinetics.
- To identify key material properties that predict catalytic activity.
- To compare these correlations with established descriptors like the d-band center.
Main Methods:
- Utilized a pattern recognition algorithm to analyze 50 material properties against HER kinetics.
- Evaluated correlations for individual elements and applied findings to alloys (NiMo) and novel materials (MoSi2).
- Quantified the relationship between the d-band center and HER kinetics.
Main Results:
- Melting point and bulk modulus showed the highest quantitative correlations with HER kinetics.
- These correlations were validated for NiMo alloy and MoSi2.
- Melting point and bulk modulus correlations were found to be as strong as, or slightly stronger than, the d-band center correlation.
Conclusions:
- Elemental melting point and bulk modulus are effective descriptors for hydrogen evolution reaction kinetics.
- These properties provide a simpler and potentially more accurate alternative to the d-band center for predicting catalyst performance.
- The findings can guide the development of new, efficient electrocatalysts for hydrogen production.
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