Efficient Discovery of Active, Selective, and Stable Catalysts for Electrochemical H2O2Synthesis through Active Motif Screening

Seoin Back, Jonggeol Na, Zachary W. Ulissi

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43 Scopus citations


Electrochemical reduction of O2 provides a clean and decentralized pathway to produce H2O2 compared to the current energy-intensive anthraquinone process. As the electrochemical reduction of O2 proceeds via either a two-electron or a four-electron pathway, it is thus essential to control the selectivity as well as to maximize the catalytic activity. Siahrostami et al. [ Nat. Mater. 2013, 12, 1137 ] demonstrated a novel approach to control the reaction pathway by optimizing an adsorption ensemble to tune adsorption sites of reaction intermediates, identified Pt-Hg catalysts from density functional theory (DFT) calculations, and experimentally validated this catalyst. Inspired by this concept, in this work, we apply a state-of-the-art high-throughput screening to develop an O2 reduction catalyst for selective H2O2 production. Starting from the Materials Project database, we evaluate activity, selectivity, and electrochemical stability. To efficiently perform the screening, we introduce an active-motif-based approach, which pre-screens unpromising materials and performs DFT calculations only for promising materials, which significantly reduces the number of the required calculations. Finally, we discuss a strategy for efficient future high-throughput screening using a machine learning pipeline consisting of a nonlinear dimension reduction and a density-based clustering.

Original languageEnglish
Pages (from-to)2483-2491
Number of pages9
JournalACS Catalysis
Issue number5
StatePublished - 5 Mar 2021

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  • active motif screening
  • density functional theory calculations
  • ensemble effect
  • high-throughput screening
  • hydrogen peroxide
  • intermetallic alloys
  • ligand effect


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