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Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications

Brea, Courtney MThe Graduate School and University Center of The City University of New York2025

… and electronic properties that govern a catalysts’ activity and selectivity. In this thesis, we start by exploring 48 reconstructed transition metal dichalcogenides edges (MX₂, M = Mo, W; X = S, Se, Te) for carbon dioxide reduction reaction as an alternative to copper-based …

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