In this work, we employ a facile and cost-effective microwave synthesis method to obtain three binary Chevrel Phase chalcogenides (Mo 6 X 8 X= S, Se, Te) and evaluate the effect of changing the chalcogen electronegativity on their ability to stabilize proton adsorption under relevant conditions for hydrogen production A favorable electronic structure for proton reduction as the chalcogen electronegativity increases has been predicted by density functional theory, which results from a downward shift in the p band position as well as an increase in the Lewis basicity of the chalcogen Agreement between theory and experiment indicates that the compositionally tunable Chevrel Phase chalcogenide family is a promising framework for which electronic structure can be predictably modified to improve catalytic small molecule reduction reactivity.

Stabilizing Hydrogen Adsorption through Theory-Guided Chalcogen Subsitution in Mo6X8 (X=S, Se, Te) Electrocatalyst

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