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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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FeCu dual-single-atom catalyst promotes gradient H2O2 activation for enhanced methane oxidation to methanol
Haonan Zhang1, Shuai Wang2, Yang Li1
1State Key Laboratory of Heavy Oil Processing, College of Chemistry and Chemical Engineering, Institute of New Energy, China University of Petroleum (East China), Qingdao, P. R. China.
Nature Communications
|March 5, 2026
Summary
A novel dual single-atom catalyst, FeCu/ZSM-CI, precisely controls hydrogen peroxide activation for selective alkane oxidation. This spatial catalyst design enhances methanol production efficiency and selectivity under ambient conditions.
Area of Science:
- Catalysis
- Materials Science
- Sustainable Chemistry
Background:
- Hydrogen peroxide is a sustainable oxidant, but its use in inert alkane oxidation is hindered by challenges in controlling reactive oxygen species (ROS).
- Precisely matching ROS distribution, concentration, and reactivity with substrate activation is crucial for efficient and selective oxidation.
Purpose of the Study:
- To develop a catalyst that enables controlled hydrogen peroxide activation for selective alkane oxidation.
- To investigate the mechanism of a spatially configured dual single-atom catalyst for methane-to-methanol conversion.
Main Methods:
- Design and synthesis of a dual single-atom catalyst (FeCu/ZSM-CI) with spatially separated Fe and Cu sites.
- Characterization using kinetic isotope effects, scavenger assays, in-situ EPR/DRIFTS, and DFT calculations.
- Evaluation of catalytic performance for methane oxidation using hydrogen peroxide.
Main Results:
- The FeCu/ZSM-CI catalyst achieved a methanol yield of 20.2 mmol gcat-1 h-1 with 90.1% selectivity.
- High hydrogen peroxide utilization efficiency of 74.6% was observed.
- Mechanistic studies revealed that Fe-Cu synergy shifts the rate-determining step from H2O2 activation to C-H bond activation.
Conclusions:
- Spatial configuration of dual single-atom catalysts can create a controlled hydrogen peroxide activation gradient for selective oxidation.
- The FeCu/ZSM-CI catalyst offers a generalizable strategy for manipulating ROS spatial distribution and designing advanced catalysts for hydrocarbon oxidation.
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