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Updated: Aug 18, 2025
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
One-Step Approach for Constructing High-Density Single-Atom Catalysts toward Overall Water Splitting at Industrial
Dong Cao1, Zhirong Zhang2,3, Yahui Cui1
1State Key Laboratory of Organic-Inorganic Composites and Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing, 100029, P. R. China.
Abstract:
The construction of highly active, durable, and cost-effective catalysts is urgently needed for green hydrogen production. Herein, catalysts consisting of high-density Pt (24 atoms nm-2 ) and Ir (32 atoms nm-2 ) single atoms anchored on Co(OH)2 were constructed by a facile one-step approach. Remarkably, Pt1 /Co(OH)2 and Ir1 /Co(OH)2 only required 4 and 178 mV at 10 mA cm-2 for hydrogen evolution reaction and oxygen evolution reaction, respectively. Moreover, the assembled Pt1 /Co(OH)2 //Ir1 /Co(OH)2 system showed mass activity of 4.9 A mgnoble metal -1 at 2.0 V in an alkaline water electrolyzer, which is 316.1 times higher than that of Pt/C//IrO2 . Mechanistic studies revealed that reconstructed Ir-O6 single atoms and remodeled Pt triple-atom sites enhanced the occupancy of Ir-O bonding orbitals and improved the occupation of Pt-H antibonding orbital, respectively, contributing to the formation of the O-O bond and the desorption of hydrogen. This one-step approach was also generalized to fabricate other 20 single-atom catalysts.
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