This work clarifies how copper ligation and sulfur structure influence hydrogen production in catalysts, suggesting pathways for optimization.
. DFT calculations attribute this difference to attenuated sulfur basicity resulting from increased sulfur saturation, ancillary ligand donation, or overall charge, while experimental (single-crystal XRD, DOSY) studies also indicate cluster speciation under catalytic conditions. Collectively, this work clarifies the electronic and structural criteria for optimizing sulfur-centered HER using discrete ternary chalcogenide catalysts.
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Feden et al. (2026) studied this question.
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