Computer science

Catalysis

Bimetallic strip

Density functional theory

Organic chemistry

Atom (system on chip)

Embedded system

Synergistic catalysis

Computational chemistry

Chemistry

Chemoselectivity

Photochemistry

ACS Catalysis

Synergistic effects have been discussed extensively in bimetallic heterogeneous catalysis, but it remains unclear how the effects function at the atomic scale. Here, we report a dual single-atom catalyst (DSAC) Ir1Mo1/TiO2 displaying much greater catalytic chemoselectivity (>96%, at 100% conversion) than comparable single-atom catalysts (SACs) Ir1/TiO2 (38%, at 87% conversion) and Mo1/TiO2 (no activity) for the hydrogenation of 4-nitrostyrene (4-NS) to 4-vinylaniline (4-VA). Activation of the TiO2-supported bimetallic carbonyl cluster Ir2Mo2(CO)10(η5-C5H5)2 in an Ar atmosphere affords the DSAC Ir1Mo1/TiO2. Characterization of the dual single-atom structure confirms that it consists of well-dispersed Ir single atoms (Ir1) and Mo single atoms (Mo1) on TiO2. Density functional theory studies reveal that Ir1 sites effect H2 activation while Mo1 sites are responsible for 4-NS adsorption, with synergistic cooperation between the two sets of single atoms contributing to the better catalytic performance for the hydro...

Synergistic Effects for Enhanced Catalysis in a Dual Single-Atom Catalyst