Unraveling the Mixing Entropy-Activity Relationship in High Entropy Alloy Catalysts: The More, The Better?
Vladislav A. Mints, Jack K. Pedersen, John C. Olsen, Mads K. Plenge, Matthias Arenz, Jan Rossmeisl
TL;DR
This paper explores how the complexity of high-entropy alloy catalysts affects their activity, finding that more elements aren't always better.
Contribution
The study proposes a new hypothesis explaining the surface complexity-activity relationship in HEA catalysts.
Findings
Adding elements initially boosts activity due to ligand interactions.
Beyond a point, activity declines due to dilution of active sites.
An optimal surface complexity exists for maximum catalytic activity.
Abstract
The variety of publications reporting high-entropy alloy (HEA) catalysts with exceptional activities creates a survivor bias, implying that the mixing entropy directly increases the activity. However, many screening studies show a different picture. In a multielement composition-activity space, often a low to medium entropic 2- or 3-element composition emerges as the most active catalyst. In this work, we investigate the relationship between the complexity of an alloy, which can be expressed in mixing entropy, and its maximum possible activity using theory and statistical modeling. Based on our analysis, we propose a hypothesis for the surface complexity-activity relationship of HEA catalysts. Namely, the intrinsic activity of an alloyed surface is defined by two opposing forces: positive ligand interactions that enhance the activity and the statistical dilution of active sites. As a…
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Taxonomy
TopicsHigh Entropy Alloys Studies · Additive Manufacturing Materials and Processes · Advanced Materials Characterization Techniques