Electrochemically Modeling a Nonelectrochemical System: Hydrogen Peroxide Direct Synthesis on Palladium Catalysts

نویسندگان

چکیده

Nonelectrochemical hydrogen peroxide direct synthesis (HPDS) under ambient conditions is an environmentally benign and energy-efficient process that produces a green oxidizer, yet the reaction mechanism of HPDS still controversial. Inspired by recently suggested heterolytic involves electron proton transfer at Pd catalysts, we propose new electrochemical density functional theory (DFT) model combines Butler-Volmer equation constant-potential DFT with hybrid explicit-implicit solvent treatment. Application this to surfaces showed has lower barrier for protonation steps H2O2 production than nonelectrochemical hydrogenation steps, leading advantageous kinetics over H2O production, while conventionally accepted Langmuir-Hinshelwood fails explain experimental kinetics. This work resolves unanswered discrepancies between previous results, expect these results will readily help systematic development improved catalysts HPDS.

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ژورنال

عنوان ژورنال: Journal of Physical Chemistry Letters

سال: 2021

ISSN: ['1948-7185']

DOI: https://doi.org/10.1021/acs.jpclett.1c01223