Crystal Shape Found to Greatly Influence Catalyst Performance in Clean Energy Applications

[kevinaggner]

A recent study has shown that the shape of a crystal can significantly impact its effectiveness in clean energy technologies. Researchers from National Taiwan University, National Tsing Hua University, and National Yang Ming Chiao Tung University have discovered that the catalytic performance of cuprous oxide (Cu₂O), a widely studied material, varies greatly depending on which crystal face is exposed during oxygen reduction reactions (ORR).

Their findings, published in Journal of Materials Chemistry A, shed new light on how crystal geometry can be harnessed to improve fuel cell technology. ORR is a key process in fuel cells, which generate electricity from chemical reactions. While platinum is the standard catalyst used for ORR, its high cost and limited availability have prompted the search for more accessible alternatives like Cu₂O.

In the study, the team synthesized Cu₂O into three geometric forms—cubes, octahedra, and rhombic dodecahedra—each revealing different crystal facets: {100}, {111}, and {110}, respectively. To improve conductivity, these crystals were combined with carbon nanotubes.

Among the three shapes, the rhombic dodecahedron, which exposes the {110} facet, demonstrated the highest catalytic activity. Meanwhile, the cube, exposing the {100} facet, showed the greatest long-term stability. The researchers used density functional theory (DFT) simulations alongside laboratory experiments to understand why this variation occurs.

Their analysis revealed that oxygen molecules interact differently with each surface. On the {110} facet, oxygen binds more weakly, which facilitates a smoother and more efficient reaction process. These findings were supported by free energy diagrams and volcano plots linking surface binding strength to catalytic performance.

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However, the high reactivity of the rhombic dodecahedra came with a trade-off: reduced durability due to possible self-oxidation. Conversely, the less reactive cubes were more resistant to degradation over time.

“This study highlights how we can strategically control the geometry of crystal surfaces to fine-tune both reactivity and stability,” said Professor Jyh-Pin Chou of National Taiwan University. “This is a crucial step toward designing cost-effective catalysts for next-generation sustainable energy systems.”

The research demonstrates that crystal shape engineering offers a promising and accessible route for improving the efficiency and longevity of energy conversion materials, paving the way for more practical and scalable clean energy solutions.