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Theory sheds light on efficient hydrogen peroxide synthesis

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Structures of heterogeneous molecular catalysts designed from cobalt porphyrins with various substituents. Credit: Hao Li et al.

Hydrogen peroxide (H22) are versatile and industrially important chemicals.However, the conventional method used to generate H22 It is energy intensive and produces large amounts of emissions.

as a means to achieve sustainable developmentthe scientist tried to synthesize H22 electrochemically. This can be done via a single cobalt-nitrogen-carbon (Co-NC)-catalyzed oxygen reduction reaction. catalystBut adjusting the exact catalyst atomic structure I had a hard time.

An international group of researchers has now theoretically designed a Co-NC catalyst with a unique structure for high-performance electrochemical hydrogen production.22 synthetic. After experimentally implementing the synthesis, analyzing its properties and conducting catalytic tests, the group successfully verified the predictions.

Details of their findings were published in the journal Energy and Environmental Science.

Theory sheds light on efficient hydrogen peroxide synthesis

Theoretical analysis and prediction of catalytic performance for electrochemical H2O2 synthesis. Credit: Hao Li et al.

“So far, the search for catalysts has been based on exhaustive trial and error,” said Hao Li, associate professor at the Advanced Institute for Materials Research (WPI-AIMR) at Tohoku University and corresponding author of the paper. Our findings show that theory-based studies can provide precise design guidelines for catalytic experiments, saving time, money and human resources.”

The group consisted of researchers from Japan, Australia, Canada and China. In particular, Li and his colleague and co-author Li Wei received support from the University of Sydney under the International SDG Collaboration Programme. International cooperation Regarding SDG-related research between the University of Sydney and other universities.

To deal with tripping H22Researchers constructed heterogeneous molecular catalysts from cobalt porphyrins absorbed on carbon nanotube substrates. Their initial calculations suggested that porphyrin β-substituents and carbon substrates could synergistically modulate Co properties and catalytic activity.

Theory sheds light on efficient hydrogen peroxide synthesis

Experimental validation and H2O2 synthesis performance of designed four molecular Co-NC catalysts. Credit: Hao Li et al.

They further predicted the optimality of octafluoro-substituted catalysts and verified their predictions through experiments, showing H over 94%.22 Selectivity of 3.51 per second and high turnover frequency at 200 millivolt overvoltage in acid electrolyte.Furthermore, the maximum H was reached22 10.76 mol productivityH2O2 gCat−1time−1 In a two-electrode electrolyser, pure H22 Solutions that can be used directly for water treatment and chemical production.

Looking to the future, Li hopes to design more Co-NC catalysts. “We hope to tune the types of metal centers and their coordination environments and, through extensive performance and stability testing, discover more metallic NCs for use in different electrocatalysis.”

For more information:
Chang Liu et al., Heteromolecular Co–N–C Catalysts for Efficient Electrochemical H2O2 Synthesis, Energy and Environmental Science (2022). DOI: 10.1039/D2EE02734H

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Tohoku University

Quote: A Theory Shed Light on Efficient Hydrogen Peroxide Synthesis (2 February 2023), published on 2 February 2023 at https://phys.org/news/2023-02-theory-effective-hydrogen- Taken from peroxide-synthesis.html

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