Nonadiabatic Hydrogen Dissociation on Copper Nanoclusters

The Journal of Physical Chemistry Letters
Robert A HoytEfthimios Kaxiras

Abstract

Copper surfaces exhibit high catalytic selectivity but have poor hydrogen dissociation kinetics; therefore, we consider icosahedral Cu13 nanoclusters to understand how nanoscale structure might improve catalytic prospects. We find that the spin state is a surprisingly important design consideration. Cu13 clusters have large magnetic moments due to finite size and symmetry effects and exhibit magnetization-dependent catalytic behavior. The most favorable transition state for hydrogen dissociation has a lower activation energy than that on single-crystal copper surfaces but requires a magnetization switch from 5 to 3 μB. Without this switch, the activation energy is higher than that on single-crystal surfaces. Weak spin-orbit coupling hinders this switch, decreasing the kinetic rate of hydrogen dissociation by a factor of 16. We consider strategies to facilitate magnetization switches through optical excitations, substitution, charge states, and co-catalysts; these considerations demonstrate how control of magnetic properties could improve catalytic performance.

References

Mar 12, 2004·Annual Review of Physical Chemistry·M B Knickelbein
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Sep 18, 2007·Nano Letters·Weidong LuoSokrates T Pantelides
Mar 2, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J P ChouC M Chang
Nov 27, 2014·Scientific Reports·Hiroyuki OyanagiHideaki Maeda
Jan 12, 2017·Nano Letters·Jewook ParkAn-Ping Li

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Citations

Sep 24, 2020·The Journal of Chemical Physics·Abigale P MonasterialMatthew M Montemore
Apr 1, 2021·The Journal of Physical Chemistry. a·Olga V LushchikovaJoost M Bakker
Sep 27, 2019·Journal of Chemical Theory and Computation·Cedric FlamantEfthimios Kaxiras

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