Alannisse M. Santos-Rivera, Joshua A. Ortiz-Fernandez, Juan A. Santana
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Unraveling Dopant Site Preferences in Transition Metal-Doped ZnO: Implications for Electrocatalytic Applications
Dopant positioning within metal oxide lattices has a significant influence on catalytic performance, yet it remains underexplored in many transition metal-doped systems. Using density functional theory (DFT) calculations, this study demonstrates that cobalt (Co) and manganese (Mn) dopants preferentially integrate into the bulk of the ZnO lattice, thereby limiting their availability at active surface sites critical for efficient oxygen evolution and oxygen reduction reactions. The results also indicate that hydroxyl coordination effectively stabilizes these dopants at the surface, enhancing overall catalytic activity. These findings underscore the importance of tailoring dopant location to optimize reaction kinetics in electrocatalytic applications, laying the groundwork for experimental validation through in situ techniques such as X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS).
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Electrocatalysis is cross-disciplinary in nature, and attracts the interest of chemists, physicists, biochemists, surface and materials scientists, and engineers. Electrocatalysis provides the unique international forum solely dedicated to the exchange of novel ideas in electrocatalysis for academic, government, and industrial researchers. Quick publication of new results, concepts, and inventions made involving Electrocatalysis stimulates scientific discoveries and breakthroughs, promotes the scientific and engineering concepts that are critical to the development of novel electrochemical technologies.
Electrocatalysis publishes original submissions in the form of letters, research papers, review articles, book reviews, and educational papers. Letters are preliminary reports that communicate new and important findings. Regular research papers are complete reports of new results, and their analysis and discussion. Review articles critically and constructively examine development in areas of electrocatalysis that are of broad interest and importance. Educational papers discuss important concepts whose understanding is vital to advances in theoretical and experimental aspects of electrochemical reactions.
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